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# Proto-Quasars: Physical States and Observable Properties

## 1 Introduction

Recent X-ray and optical observations suggest the possibility that active galactic nuclei (AGNs) could be divided into two subclasses according to the rate of black hole (BH) growth; one is a rapidly growing phase and the other is a slow growing phase (Pounds et al. 1995; Boller et al. 1996; Mineshige et al. 2000; Mathur et al. 2001: Wandel 2002). This possibility has been pointed out primarily for the Seyfert 1 galaxies (Sy1s), which are divided into two subclasses according to the width of broad emission line, $`V_{\mathrm{BLR}}`$. Sy1s with $`V_{\mathrm{BLR}}`$ less than 2000km/s are called narrow line Sy1s (NLSy1s), whereas those with broader line width are called broad line Sy1s (BLSy1s). NLSy1s exhibit two distinctive X-ray properties, that is, rapid X-ray variability and strong soft X-ray excess. These properties can be explained in terms of the optically thick ADAF (advection-dominated accretion flow) onto a smaller BH, which is realized by higher accretion rate compared to the Eddington limit (Pounds et al. 1995; Boller et al. 1996; Mineshige et al. 2000). Also, it is pointed out that the BH-to-bulge mass ratio is noticeably smaller than that in elliptical galaxies, $`M_{\mathrm{BH}}/M_{\mathrm{bulge}}<10^3`$ (Mathur et al. 2001; Wandel 2002). All of these suggest that NLSy1s are in the rapidly growing phase of BH, in contrast to BLSy1s which are explained by conventional mild accretion onto a large BH. Additionally, Kawaguchi & Aoki (2000) argue that NLSy1s have a high star formation rate (SFR). According to these observations, it has been suggested that NLSy1s may be Sy1s in the early stage of their evolution (Mathur 2000). On the analogy of NLSy1s, QSOs are also expected to have rapidly growing phase of QSO BHs. But, it has not been elucidated so far what objects correspond to the early phase of QSOs.

On the other hand, recent high-resolution observations of galactic centers have revealed that the estimated mass of a central “massive dark object”(MDO), which is the nomenclature for a supermassive BH candidate, does correlate with the mass of a galactic bulge; the mass ratio of the BH to the bulge is 0.001-0.006 as a median value (Kormendy & Richstone 1995; Richstone et al. 1998; Magorrian et al. 1998; Loar 1998; Gebhardt et al. 2000; Ferrarese & Merritt 2000; Merritt & Ferrarese 2001 McLure & Dunlop 2001; McLure & Dunlop 2002; Wandel 2002). (It is noted that the bulge means a whole galaxy for an elliptical galaxy.) In addition, it has been found that QSO host galaxies are mostly luminous and well-evolved early-type galaxies (McLeod & Rieke 1995; Bahcall et al. 1997; Hooper, Impey & Foltz 1997; McLoed, Rieke & Storrie-Lombardi 1999; Brotherton et al. 1999; Kirhakos et al. 1999; McLure et al. 1999; McLure, Dunlop & Kukula 2000). These findings, combined with the BH-to-bulge relations, suggest that the formation of a supermassive BH, an elliptical galaxy, and a QSO is physically related to each other. But, the link between the formation of a supermassive BH and the evolution of a host galaxy is an open question. Also, the physical relationship among QSOs, ultraluminous infrared galaxies (ULIRGs), and radio galaxies has been an issue of long standing.

Some theoretical models of BH growth models have been considered to explain the BH-to-bulge correlations (Silk & Rees 1998; Ostriker 2000; Adams, Graff, & Richstone 2001). But, little has been elucidated regarding the physics on the angular momentum transfer, which is requisite for BH formation. Recently, as a potential mechanism to remove angular momentum, Umemura (2001) has considered the effects of radiation drag, which is equivalent to a well-known Poynting-Robertson effect. The exact expressions for the radiation drag are found in the literature (Umemura, Fukue, & Mineshige 1997; Fukue, Umemura, & Mineshige 1997). In an optically thick regime, the efficiency of radiation drag is saturated due to the conservation of the photon number (Tsuribe, & Umemura 1997). Thus, the angular momentum loss rate by the radiation drag is given by $`d\mathrm{ln}J/dt(L_{}/c^2M_\mathrm{g})`$, where $`J`$, $`L_{}`$, and $`M_\mathrm{g}`$ are the total angular momentum of gaseous component, the total luminosity of the bulge, and the total mass of gas, respectively. Then, the maximal rate of mass accretion is given by $`\dot{M}=M_\mathrm{g}d\mathrm{ln}J/dt=L_{}/c^2`$ (Umemura 2001). Thus, the total accreted mass on to the MDO, $`M_{\mathrm{MDO}}`$, is estimated by

$`M_{\mathrm{MDO}}`$ $``$ $`{\displaystyle _0^{\mathrm{}}}{\displaystyle \frac{L_{}}{c^2}}𝑑t.`$
In practice, the interstellar medium (ISM) is observed to be highly inhomogeneous in an active star-forming galaxies (Sanders et al. 1988; Gordon, Calzetti & Witt 1997). Kawakatu & Umemura (2002) have shown that the inhomogeneity of interstellar medium helps the radiation drag to sustain the maximal efficiency.

Thus, the final mass of MDO is proportional to the total radiation energy from bulge stars, and the resultant BH-to-bulge mass ratio is basically determined by the energy conversion efficiency of the nuclear fusion from hydrogen to helium, i.e. 0.007 (Umemura 2001). So far, the realistic chemical evolution of the host galaxy has not been incorporated, but a simple evolutionary model was assumed. As for the relation between a QSO BH and the host galaxy, some phenomenological models have been proposed (Haehnelt & Rees 1993; Haiman & Loeb 1998; Kauffmann & Haehnelt 2000; Monaco, Salucci, & Danese 2000; Granato et al. 2001; Hosokawa et al. 2001), but little on the physics has been known. Hence, in order to reveal the formation and evolution of QSOs and clarify what objects correspond to the early phase of QSOs, it is important to investigate the physics on the rapidly growing phase of QSO BHs. Here, based on the radiation drag model with incorporating the realistic chemical evolution, we construct a physical model for the coevolution of a QSO BH and the early-type host galaxy. The purpose of this paper is to elucidate the physical relationship between a BH growth and the evolution of host galaxy, and define a proto-QSO phase as an early stage of QSO evolution. Then, we predict the observable properties of proto-QSOs. Also, we address a unified picture for the evolution of an elliptical galaxy nucleus.

The paper is organized as follows. In section 2, we build up a theoretical model for the coevolution of a QSO BH and the early-type host galaxy. In section 3, we investigate the time-dependent relation between a QSO BH and the early-type host galaxy, and analyze the physical states of proto-QSOs which correspond to the rapidly growing phase of a QSO BH. In Section 4, we propose a unified picture for the evolution of elliptical galaxy nucleus. Section 5 is devoted to the conclusions.

## 2 Coevolution model

First, we model the BH growth based on the radiation drag-driven mass accretion. Here, we suppose a two-component system that consists of a spheroidal stellar bulge and inhomogeneous optically-thick interstellar medium within it. The radiation drag efficiency increases with the optical depth $`\tau `$ in proportion to $`(1e^\tau )`$ (Umemura 2001). Thus, the mass of an MDO, $`M_{\mathrm{MDO}}`$, which is the total mass of dusty ISM assembled to the central massive object, is given by

$$M_{\mathrm{MDO}}(t)=\eta _{\mathrm{drag}}_0^t_0^{\mathrm{}}\frac{L_{\mathrm{bulge},\nu }(t)}{c^2}\left(1e^{\tau _\nu (t)}\right)𝑑\nu 𝑑t,$$
(1)
where $`\tau _\nu `$ is defined as the optical depth of the bulge measured from the center. $`\eta _{\mathrm{drag}}`$ is found to be maximally 0.34 in the optically thick regime (Kawakatu $`\&`$ Umemura 2002). Here, we estimate the evolution of $`\tau _\nu `$ for U-, B-, V- and K-band by using an evolutionary spectral synthesis code ’PEGASE’ (Fioc & Rocca-Volmerange 1997). In Figure 1, the evolution of $`\tau _\nu `$ for all bands is shown. We define a time $`t_{\mathrm{thin}}`$ before which the optical depth is less than unity in the U-band, which is most intensive in the early evolutionary phase. Before $`t_{\mathrm{thin}}`$, the radiation drag efficiency is low and the growth of MDO is quite slow. Furthermore, once a galactic wind occurs, the bulge becomes ISM-deficient and thus optically thin, so that the mass accretion via radiation drag is terminated. In this paper, after a wind epoch $`t_\mathrm{w}`$ of several $`10^8`$yr, $`\tau _\nu `$ is assumed to drop abruptly to $`\tau _\nu 1`$. Hence, the final mass of an MDO is given by

$$M_{\mathrm{MDO}}=\eta _{\mathrm{drag}}_{t_{\mathrm{thin}}}^{t_\mathrm{w}}\frac{L_{\mathrm{bulge}}(t)}{c^2}𝑑t,$$
(2)
where $`L_{\mathrm{bulge}}`$ is the bolometric luminosity of the bulge. It is found that escaping photons from the bulge in the optically thin phase of $`0<t<t_{\mathrm{thin}}`$ is less than $`5\%`$ of the total.

In this model, we should distinguish the BH mass from the mass of an MDO, although the mass of an MDO is often regarded as BH mass from an observational point of view. Supposing the mass accretion driven by the viscosity on to the BH horizon is determined by an order of Eddington rate, the BH mass grows according to

$$M_{\mathrm{BH}}=M_0e^{\nu t/t_{\mathrm{Edd}}},$$
(3)
where $`\nu `$ is the ratio of BH accretion rate to the Eddington rate, $`\nu =\dot{M}_{\mathrm{BH}}/\dot{M}_{\mathrm{Edd}}`$, which is about 0.1 for QSOs (McLeoed, Rieke,& Storrie-Lombaardi 1999), and $`t_{\mathrm{Edd}}`$ is the Eddington timescale, $`t_{\mathrm{Edd}}=\eta _{\mathrm{BH}}M_{\mathrm{BH}}c^2/L_{\mathrm{Edd}}`$, where $`\eta _{\mathrm{BH}}`$ is the energy conversion efficiency and $`L_{\mathrm{Edd}}`$ is the Eddington luminosity. Recently, it is shown by a full general relativistic calculation (Shibata & Shapiro 2002) that the collapse of a rotating supermassive star (SMS) results in the formation of a rotating BH with Kerr parameter of 0.75. Hence, $`\eta _{\mathrm{drag}}`$ is assumed to be 0.42, which is the efficiency of a extreme Kerr BH. Then, we have $`t_{\mathrm{Edd}}=1.9\times 10^8`$yr. $`M_0`$ is the mass of a seed BH, which could be an early formed massive BH with $`10^5M_{}`$ (Umemura, Loeb, & Turner 1993) or a massive BH with $`10^5M_{}`$ formed by the collapse of a rotating supermassive star (SMS) (Baumgarte & Shapiro 1999; Saijo et al. 2002; Shibata 2002), which may result from by the viscous runaway collapse of the MDO (Tsuribe 1999; Umemura 2002).

Next, we construct the model for the chemical evolution of host galaxy. To treat the realistic chemical evolution, we use an evolutionary spectral synthesis code ’PEGASE’ (Fioc & Rocca-Volmerange 1997). In this paper, we consider an elliptical galaxy as a host galaxy to relate the formation of a QSO. Also, we settle the model parameters so that the color-magnitude relation of present-day elliptical galaxies can be reproduced. In this model, we assume a initial mass function (IMF) as $`\varphi =A(m_{}/M_{})^{0.95}`$ for a mass range of \[$`0.1,60M_{}`$\], where $`m_{}`$ is the stellar mass. The star formation rate (SFR) per unit mass , $`C(t),`$ is assumed to be proportional to the fractional gas mass $`f_\mathrm{g}(t)M_\mathrm{g}(t)/M_{\mathrm{g0}}`$, where $`M_{\mathrm{g0}}`$ is the initial gas mass which is $`10^{12}M_{}`$ and $`M_\mathrm{g}(t)`$ is the total gas mass at time $`t`$. With incorporated a galactic wind model, the star formation rate is given by

$`C(t)`$ $`=`$ $`kf_\mathrm{g},(0t<t_\mathrm{w})`$ (4)
$`=`$ $`0,(tt_\mathrm{w}),`$
where a constant rate coefficient is set to $`k`$=8.6Gyr<sup>-1</sup>. Here, we assume $`t_\mathrm{w}=7\times 10^8`$ yr from the fiducial wind model by Arimoto & Yoshii (1987). With this chemical evolution model, we can pursue the evolution of the physical properties of host galaxy, such as stellar mass, luminosity, color, and metallicity.

## 3 QSO BH - host relation

Based on the present coevolution model, the evolution of the mass of stellar component in the bulge ($`M_{\mathrm{bulge}}`$), the mass of MDO ($`M_{\mathrm{MDO}}`$), and the mass of the supermassive BH ($`M_{\mathrm{BH}}`$) are shown in Figure 2, assuming the constant Eddington ratio ($`\nu =1`$). The mass accretion proportional to the bulge luminosity leads to the growth of an MDO up to $`10^8M_{}`$, which is likely to form a massive dusty disk in the nucleus. However, the matter in the MDO does not promptly fall into the BH, because the BH accretion is limited by equation(3). The BH mass reaches $`M_{\mathrm{MDO}}`$ at a time $`t_{\mathrm{cross}}`$. As seen in Figure 2, during $`t<t_{\mathrm{cross}}`$ the BH mass fraction $`f_{\mathrm{BH}}=M_{\mathrm{BH}}/M_{\mathrm{bulge}}`$ increases with time. At $`t>t_{\mathrm{cross}}`$, almost all of the MDO matter has fallen onto the central BH, and therefore the BH mass is saturated. In the optically thick phase ($`t_{\mathrm{thin}}<t<t_\mathrm{w}`$), the BH fraction is $`f_{\mathrm{BH}}0.001`$. In the optically thin phase at $`t>t_\mathrm{w}`$, which is the dark gray area ($`t_\mathrm{w}<t<t_{\mathrm{cross}}`$) in Figure 2, the BH fraction increases up to $`f_{\mathrm{BH}}0.001`$, which is just comparable to the observed ratio.

It has been argued that color-magnitude relation of bulges can be reproduced if a galactic wind sweeps away the gas at a wind epoch $`t_\mathrm{w}`$ of several $`10^8`$yr (Arimoto & Yoshii 1986, 1987; Kodama & Arimoto 1997; Mori et al. 1997). The evolution of the bulge luminosity is shown in Figure 3 with the galactic wind model. Even after the galactic wind ($`t>t_\mathrm{w}`$), $`M_{\mathrm{BH}}`$ continues to grow until $`t_{\mathrm{cross}}`$ and therefore the AGN brightens with time if the Eddington ratio is constant. After the AGN luminosity ($`L_{\mathrm{AGN}}`$) exhibits a peak at $`t_{\mathrm{cross}}`$, it fades out abruptly due to exhausting the fuel of the MDO. As seen in Figure 3, it is found that the era of $`t_\mathrm{w}<t<t_{\mathrm{cross}}`$ can be divided into two phases with a transition time $`t_{\mathrm{crit}}`$ when $`L_{\mathrm{bulge}}=L_{\mathrm{AGN}}`$; the earlier phase is the host luminosity-dominant phase (the dark gray area), and the later phase is the AGN luminosity-dominant phase (the light gray area). The lifetimes of both phases are comparable to each other, which is about $`10^8`$yr. The AGN-dominant phase is likely to correspond to ordinary QSOs, but the host-dominant phase is obviously different from observed QSOs so far. We define this phase as “a proto-QSO”. In this phase, $`f_{\mathrm{BH}}`$ rapidly increases from $`10^{5.3}`$ to $`10^{3.9}`$ in $`10^8`$ years. Also,the central massive BH is surrounded by a massive dusty disk ($`>10^8M_{}`$), which may obscure the nucleus in the edge-on view and make a type 2 nucleus. Objects corresponding to such host luminosity-dominant proto-QSOs have not been identified observationally yet. Hence, the detection of this type of QSOs could be a crucial test for the present picture. The later fading nucleus could be a low luminosity AGN (LLAGN) (e.g. Kawaguchi & Aoki 2001; Awaki et al. 2001). The proto-QSO phase is preceded by a bright and optically thick phase, which may correspond to a ultraluminous infrared galaxy (ULIRG) phase.

The proto-QSO phase may be distinguishable in terms of several observable properties like the broad emission line width, the color of the host galaxy, and the metallicity. The time variations of these quantities are shown in Figures 4-6. The broad emission line width, which corresponds to the virial velocity, $`V_{\mathrm{BLR}}`$, is assessed by an empirical law for the size of broad line region (BLR), $`r_{\mathrm{BLR}}=15L_{44}^{1/2}`$light-days (Kaspi et al. 1997), where $`L_{44}`$ is the luminosity at $`0.11\mu \mathrm{m}`$ in units of $`10^{44}`$erg/s. In Seyfert galaxies, this relation holds not only for the slow growing phase of AGN BHs, but also for NLSy1s (Peterson et al. 2000). Provided that the broad line clouds are bound in the potential by central BH (Laor et al. 1997) and $`L(0.11\mu \mathrm{m})`$ is close to the Eddington luminosity, $`L_{\mathrm{Edd}}1.2\times 10^{46}(M_{\mathrm{BH}}/10^8M_{})`$erg/s, the circular velocity of broad line clouds ($`V_{\mathrm{BLR}}`$) is given by

$$V_{\mathrm{BLR}}\left(\frac{GM_{\mathrm{BH}}}{r_{\mathrm{BLR}}}\right)^{1/2}=1700\left(\frac{M_{\mathrm{BH}}}{10^8M_{}}\right)^{1/4}\mathrm{km}/\mathrm{s}.$$
(5)
The estimated width of broad emission line is shown in Figure 4. It is found that $`V_{\mathrm{BLR}}`$ in the proto-QSO phase is less than $`1500\mathrm{k}\mathrm{m}/\mathrm{s}`$. This velocity is considerably small compared to ordinary QSOs.

Also, the colors of host galaxy at the rest and the observed bands with assuming the formation redshift of $`z_\mathrm{f}=4`$ are shown in Figures 5 (a) and (b), respectively. Here, we take into account the effect of dust extinction and K-correction, providing $`H_0=70`$km/s/Mpc and the Einstein-de Sitter universe. In Figure 5, the thick lines show the cases with dust extinction, whereas the thin lines denote the cases without dust extinction. At the rest frame, as seen in Figure 5 (a), it is found that the U-B color is almost identical between proto-QSO and QSO phases, because the massive stars responsible for U-B color of host galaxy disappear before $`10^9`$ yr. However, the B-V color in the proto-QSO phase is about 0.5 magnitude bluer than that in the QSO phase. Moreover, the V-K color in the proto-QSO phase is about 0.6 magnitude bluer than that in the QSO phase. At the observed frame, as seen in Figure 5 (b), the V-K color of the proto-QSO phase is about 0.5 magnitude bluer than that in the QSO phase, while the noticeable difference is not found in U-B and B-V colors between two phases. We confirm that the results do not change significantly for different redshifts of galaxy formation (e.g., $`z_\mathrm{f}`$=3 and 5). This may be an important photometric feature that can discriminate the proto-QSO phase from the QSO phase.

As for the metallicity, Figure 6 shows that no appreciable difference is found between proto-QSO and QSO phases. The average metallicity of gas in galactic nucleus, $`Z_{\mathrm{BLR}}`$ (the solid line), is $`8Z_{}`$, and the average metallicity of stars weighted by the host luminosity, $`Z_{}`$ (the dashed line), is $`3Z_{}`$. These results are consistent with the observed metallicity in QSO BLRs and the inferred metallicity in present-day elliptical galaxies (Dressler et al. 1984; Hamann & Ferland 1993; Shields & Hamann 1997; Dietrich & Whilhelm-Erkens 2000; Hamann, Foltz & Chaffee 2001; Becker et al. 2001).

## 4 A unified evolutional scenario for an elliptical galaxy nucleus

Based on the results shown in above sections, we attempt to provide an evolutionary picture for an elliptical galaxy nucleus. The present radiation-hydrodynamical model is grounded on two key conditions, that is, the starburst event and the optically thick interstellar medium. Obviously, starburst galaxies including ULIRGs satisfy these two. Starbursts are observed to be often triggered by galaxy mergers or interactions (e.g. Borne et al. 2000), and also numerical simulations of galaxy mergers actually demonstrated the possibility (e.g., Mihos & Hernquist 1996). Thus, the present model can be considered in the context of galaxy mergers. On the other hand, the recent discovery of high redshift quasars with $`z>6`$ (Fan et al. 2001) indicates that the formation of supermassive BHs proceeded in appreciably short timescale less than $`10^9`$yr. In these cases, there may not be enough time for well-evolved galaxies to merge to form massive elliptical galaxies. However, the present model is still valid if QSO hosts satisfy above two conditions.

Recent high-quality observations suggest that radio galaxies, ULIRGs, Lyman break galaxies (LBGs), and Ly$`\alpha `$ emitters could be precursors of spheroidal galaxies at high redshifts. As for the radio galaxies, they are categorized as radio-loud AGNs. Radio galaxies are thought to have massive BHs ($`10^8M_{}`$), which is comparable to that of the radio-loud QSOs, but the ratio of the AGN luminosity to the host luminosity ($`L_{\mathrm{AGN}}/L_{\mathrm{bulge}}`$) is less than unity (Dunlop et al. 2001). In addition, by the analysis of the spectral energy distribution (SED) of high redshift ($`z>2`$) radio galaxies, the galactic age is estimated to range from $`0.1`$ to 2Gyr (Mazzei & Zotti 1996; Pentericci et al. 2001). Furthermore, a large amount of dust is detected (e.g., Papadopoulos et al. 2000), and the gas extended over several tens of kpc has solar or supersolar metallicity (Vernet et al. 2001, Villar-Martin et al. 2001). It is intriguing that all these properties of radio galaxies are quite similar to the predicted properties of proto-QSOs. In that sense, radio galaxies could be a key candidate for proto-QSOs.

As for ULIRGs, the X-ray emission (Brandt et al. 1997) or Pa$`\alpha `$ lines (Velleux, Sanders & Kim 1999) intrinsic for active nuclei have been detected in roughly one forth of ULIRGs. Also, recent X-ray observations have revealed that ULIRGs with AGN activity mostly have the lower ratio of the hard X-ray luminosity to the bolometric luminosity, which is $`L_\mathrm{x}/L_{\mathrm{bol}}0.01`$ (Imanishi et al. 1999; Braito et al. 2002). If the AGN luminosity is controlled by the Eddington limit, these results indicate that the BH mass is considerably small in a ULIRG phase. In the present model, if the optically-thick phase ($`t_{\mathrm{thin}}<t<t_\mathrm{w}`$) is regarded as a ULIRG phase, the mass ratio $`M_{\mathrm{BH}}/M_{\mathrm{bulge}}`$ is predicted to be much less than 0.001 in the ULIRG phase. Also, it is expected that $`M_{\mathrm{BH}}/M_{\mathrm{bulge}}`$ grows with metallicity at the later phases of ULIRGs. The present model may be a physical picture of the evolution of ULIRGs to QSOs proposed by Sanders et al. (1988) and Norman & Scovill (1988).

The present picture also predicts the existence of the optically thin phase ($`t<t_{\mathrm{thin}}`$) before the ULIRG phase as shown in Figure 1. This phase has several characteristic properties; i) The hard X-ray luminosity is relatively low $`L_\mathrm{x}=5\times 10^8L_{}`$ if $`L_\mathrm{x}=0.1L_{\mathrm{AGN}}`$. ii) The metallicity of gaseous component is subsolar, $`Z_{\mathrm{BLR}}<0.1Z_{}`$ (Figure 6). iii) The massive dusty disk with $`10^{67}M_{}`$ can surround the galactic center (Figure 2). iv) The seed BH with $`10^5M_{}`$ can form due to the collapse of a rotating supermassive star (SMS). Then, the gravitational wave is expected to be emitted, which may be detectable by the Laser Interferometer Space Antenna (LISA) (de Araujo et al. 2001; Saijo et al. 2002). As for the host galaxy, recently observed high redshift LBGs or Ly$`\alpha `$ emitters may correspond to the beginning phase of a bulge (Friaca & Terlevich 1999; Matteucci & Pipino 2002). LBGs have the luminosity $`10^{1011}L_{}`$, and observed to be optically thin and have the metallicity of $`0.11Z_{}`$. Also, they exhibit strong clustering at $`z3`$. In addition, the chandra X-ray observatory has detected the hard X-ray of LBGs with the luminosity of $`10^8L_{}`$, although it is still uncertain whether the X-ray emission arises from AGN or not (Brandt et al. 2001). Some LBGs have a light profile following a $`r^{1/4}`$ law over a large radial range (Giavalisco et al. 1996). Moreover, it has been proposed that Ly$`\alpha `$ emitters may be the first $`10^7`$ yr of the galaxy formation, and thereafter their luminosity fades by dust rapidly (Malhotra et al. 2002). Therefore, the precursor of ULIRGs predicted in the present model may correspond to the assembly phase of LBGs or Ly$`\alpha `$ emitters.

## 5 Conclusions

Based on the radiation drag model for the BH growth, incorporated with the chemical evolution of the early-type host galaxy, we have built up the coevolution model for a QSO BH and the host galaxy. As a consequence, we have shown the possibility of the proto-QSO phase, which is optically-thin and host luminosity-dominant, and has the life-time comparable to the QSO phase timescale of a few $`10^8`$ years. We have predicted the observable properties of proto-QSOs as follows: (1) The width of broad emission line is narrower, which is less than $`1500`$km/s. (2) The BH-to-bulge mass ratio, $`M_{\mathrm{BH}}/M_{\mathrm{bulge}}`$, rapidly increases from $`10^{5.3}`$ to $`10^{3.9}`$ in $`10^8`$ years. (3) The colors of $`(BV)`$ at rest bands and $`(VK)`$ at observed bands are about 0.5 magnitude bluer than those of QSOs. (4) In both proto-QSO and QSO phases, the metallicity of gas in galactic nuclei is $`Z_{\mathrm{BLR}}8Z_{}`$, and that of stars weighted by the host luminosity is $`Z_{}3Z_{}`$, which are consistent with the observations for QSOs and the elliptical galaxies. (5) A massive dusty disk ($`>10^8M_{}`$) surrounds a massive BH, and it may obscure the nucleus in the edge-on view to form a type 2 nucleus. The predicted properties of proto-QSOs are similar to those of radio galaxies.

The proto-QSO phase is preceded by an optically-thick phase before the galactic wind, which may correspond to ULIRGs. The present model predicts a low luminosity ratio of $`L_{\mathrm{AGN}}`$ to $`L_{\mathrm{bol}}`$, which is consistent with the observed ratio $`L_\mathrm{x}/L_{\mathrm{bol}}0.01`$ for ULIRGs. In addition, $`M_{\mathrm{BH}}/M_{\mathrm{bulge}}`$ is anticipated to be much less than $`10^3`$ and $`M_{\mathrm{BH}}/M_{\mathrm{bulge}}`$ grows with metallicity in the ULIRG phase.

Finally, we can predict the precursor of ULIRGs, which is optically thin and their lifetime is $`10^7`$ years. This may correspond to the assembly phase of LBGs or Ly$`\alpha `$ emitters. In this phase, the massive dusty disk of $`10^{67}M_{}`$ exists, the metallicity is subsolar ($`Z_{}<0.1Z_{}`$), and the hard X-ray luminosity is $`L_\mathrm{x}5\times 10^8L_{}`$ if $`L_\mathrm{x}=0.1L_{\mathrm{AGN}}`$. In addition, the formation of a seed black hole (BH) ($`10^5M_{}`$) can occur due to the collapse of a rotating supermassive star (SMS) in this phase. Thus, the gravitational wave may be detectable by the Laser Interferometer Space Antenna (LISA).

We thank T.Nakamoto and H.Susa for frutiful discussions. We are grateful to K.Ohsuga and A.Yonehara for many useful comments. We also thank the anonymous referee for valuable comments. Numerical simulations were performed with facilities at the Center of Computational Physics, University of Tsukuba. This work was supported in part by the Grant-in-Aid of the JSPS, 11640225.


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# References

IMSc/2002/09/34

hep-th/0209129

Classical Velocity in $`\kappa `$deformed Poincare

Algebra and a Maximum Acceleration

S. Kalyana Rama

Institute of Mathematical Sciences, C. I. T. Campus,

Taramani, CHENNAI 600 113, India.

email: krama@imsc.ernet.in

ABSTRACT

> We study the commutators of the $`\kappa `$deformed Poincare Algebra ($`\kappa `$PA) in an arbitrary basis. It is known that the two recently studied doubly special relativity theories correspond to different choices of $`\kappa `$PA bases. We present another such example. We consider the classical limit of $`\kappa `$PA and calculate particle velocity in an arbitrary basis. It has standard properties and its expression takes a simple form in terms of the variables in the Snyder basis. We then study the particle trajectory explicitly for the case of a constant force. Assuming that the spacetime continuum, velocity, acceleration, etc. can be defined only at length scales greater than $`x_{min}0`$, we show that the acceleration has a finite maximum.

1. Recently, a Lorentz invariant length scale has been incorporated in the so called doubly special relativity (DSR) theories. It was originally formulated in the theory, dubbed DSR1, of . A second version, dubbed DSR2, has also been proposed recently . Soon after, it has been found in  that they both can be incorporated within the framework of $`\kappa `$deformed Poincare algebra ($`\kappa `$PA) , and correspond to different choices of $`\kappa `$PA bases. Lorentz transformation and addition properties of the energy momentum vectors have also been found , and incorporated within the $`\kappa `$PA framework .

As shown in , the commutators of the $`\kappa `$PA can be expressed succinctly in the Snyder basis . The energy, momentum, and mass in this basis can be related to those in another basis by three arbitrary functions in general. Lorentz transformation and addition properties of the energy momentum vectors in these bases are then related. For details, see .

Many DSR theories can be constructed within the $`\kappa `$PA framework, characterised by three functions. In the present paper, we exhibit one such example by making a particular choice of these functions, chosen to reproduce the commutators in the position momentum sector studied in  in the context of generalised uncertainty principle.

There are many possible ways to define the velocity in these theories . Following , we study the classical limit of $`\kappa `$PA, where the commutators are replaced by Poisson brackets. Velocity, acceleration, etc. can then be defined naturally. We compute the velocity in any basis, characterised by the three arbitrary functions. Its expression takes a simple form in terms of the variables in the Snyder basis which also shows that the maximum speed, as also the speed of a massless particle, is given by the speed of light in vacuum. With a natural assumption regarding the Lorentz transformation of energy and momentum, the velocities can be shown to obey the standard relativistic addition law.

We also study the motion of a particle under the action of a potential obtaining, in particular, the particle trajectory explicitly for the case of a constant force. Assuming that the spacetime continuum, velocity, acceleration, etc. can be defined only at length scales greater than $`x_{min}0`$, we show that the acceleration has a finite maximum. Our arguments can be extended straightforwardly, leading to the same conclusion, in any theory where the above assumption is valid. An upper bound on acceleration has also been obtained previously in other theories  and studied further in .

The plan of the paper is as follows. In section 2, we present the commutators of the $`\kappa `$PA in a general basis, the choices of functions leading to DSR1 and DSR2, and another example of DSR. In section 3, we study the classical limit and obtain the velocity. In section 4, we present the particle motion under the action of a constant force and obtain an upper bound on the acceleration. We conclude in section 5 with a brief summary and a mention of a few issues for further studies.

2. Let $`X^\mu `$ and $`K_\mu `$, $`\mu =(0,i)`$, $`i=1,2,\mathrm{},d`$, denote the position and momentum operators, and $`M_{\mu \nu }`$, explicitly $`M_{i0}N_i`$ and $`M_{ij}`$, denote the boost and angular momentum generators in $`(d+1)`$dimensional spacetime. Also, let $`\eta _{\mu \nu }=diag(1,1,1,\mathrm{})`$, and $`\mathrm{}=c=1`$. Then, in the Snyder basis  for the $`\kappa `$deformed Poincare Algebra ($`\kappa `$PA) the commutators of the above operators can be written succinctly  as $`[K_\mu ,K_\nu ]=0`$ and

$`[M_{\mu \nu },M_{\rho \sigma }]`$ $`=`$ $`i(\eta _{\mu \rho }M_{\nu \sigma }\eta _{\nu \rho }M_{\mu \sigma }\eta _{\mu \sigma }M_{\nu \rho }+\eta _{\nu \sigma }M_{\mu \rho })`$
$`[M_{\mu \nu },V_\sigma ]`$ $`=`$ $`i(\eta _{\mu \sigma }V_\nu \eta _{\nu \sigma }V_\mu ),V_\sigma =X_\sigma ,K_\sigma `$
$`[X_\mu ,K_\nu ]`$ $`=`$ $`i(\eta _{\mu \nu }+\alpha K_\mu K_\nu ),[X_\mu ,X_\nu ]=i\alpha M_{\mu \nu }`$ (1)
where $`\alpha =\lambda ^2=\kappa ^2`$ is the deformation parameter, with dimension $`(length)^2`$. The Casimir $`𝒞_s`$ in the Snyder basis, which commutes with $`N_i`$, is given by

$$𝒞_s=K_0^2K^2\mathrm{where}K^2=\underset{i=1}{\overset{d}{}}K_i^2.$$
(2)
When $`\alpha 0`$, there is no clear physical criterion to identify the physical momentum operator, $`P_\mu `$. Various definitions of $`P_\mu (K_0,K_i)`$ have been employed, which amount to choosing different bases for the $`\kappa `$PA . Thus, let

$$P_0=h(K_0,K),P_i=g(K_0,K)K_i$$
(3)
where $`hK_0`$ and $`g1`$ in the limit $`\alpha 0`$, and the above relations can be inverted to obtain $`K_0(P_0,P_i)`$ and $`K_i(P_0,P_i)`$. It is then straightforward to obtain the new commutators. Thus, the commutators involving $`P_\mu `$ become $`[M_{ij},P_k]=i(\delta _{ik}P_j\delta _{jk}P_i)`$, $`[M_{ij},P_0]=0`$, and

$`[N_i,P_j]`$ $`=`$ $`i\left(g\delta _{ij}+\left({\displaystyle \frac{g_{_{K_0}}}{K_0}}+{\displaystyle \frac{g__K}{K}}\right)K_iK_j\right)K_0`$
$`[X_i,P_j]`$ $`=`$ $`i\left(g\delta _{ij}+\left({\displaystyle \frac{g__K}{K}}+\alpha (g+K_0g_{_{K_0}}+Kg__K)\right)K_iK_j\right)`$
$`[X_0,P_i]`$ $`=`$ $`i\left({\displaystyle \frac{g_{_{K_0}}}{K_0}}+\alpha (g+K_0g_{_{K_0}}+Kg__K)\right)K_0K_i`$
$`[N_i,P_0]`$ $`=`$ $`i\left({\displaystyle \frac{h_{_{K_0}}}{K_0}}+{\displaystyle \frac{h__K}{K}}\right)K_0K_i`$
$`[X_i,P_0]`$ $`=`$ $`i\left({\displaystyle \frac{h__K}{K}}+\alpha (K_0h_{_{K_0}}+Kh__K)\right)K_i`$
$`[X_0,P_0]`$ $`=`$ $`i\left({\displaystyle \frac{h_{_{K_0}}}{K_0}}+\alpha (K_0h_{_{K_0}}+Kh__K)\right)K_0`$ (4)
where, here and in the following, a subscript denotes partial differentiation with respect to it. The commutators in (1) are obtained by setting $`g=1`$ and $`h=K_0`$. It is also easy to verify that the Casimir $`𝒞(P_0,P_i)`$ in the new basis, which commutes with $`N_i`$, is given by

$$\alpha 𝒞=(\alpha (K_0^2K^2))\mathrm{with}(0)=0\mathrm{and}^{}(0)=1$$
(5)
where $`^{}`$ is the derivative of $``$ with respect to its argument. The restriction on $``$ and $`^{}`$ ensures that the correct Casimir is obtained in the limit $`\alpha 0`$. The function $``$ is otherwise arbitrary. In equations (4) and (5), $`K_0`$ and $`K_i`$ are to be expressed in terms of $`P_0`$ and $`P_i`$. The mass shell condition $`𝒞=m^2`$ gives the Hamiltonian $`H=P_0`$, equivalently energy $`E`$, as a function of $`P`$, $`m`$, and $`\alpha `$, and also that $`\alpha m^2=(\alpha m_s^2)`$ where $`𝒞_s=m_s^2`$ in the Snyder basis. Thus, the function $``$ defines $`m`$ in terms of $`m_s`$.

Under a Lorentz transformation, let $`K_\mu `$ transform in the standard way i.e. $`K_\mu K_\mu ^{}=\mathrm{\Lambda }_\mu ^\nu K_\nu `$. Then, the transformation $`P_\mu P_\mu ^{}`$ can be taken to be given by

$$P_0^{}=h(K_0^{},K_i^{}),P_i^{}=g(K_0^{},K_i^{})K_i^{}.$$
(6)
Similarly, let the addition law for $`K_\mu `$ be the standard one, i.e. $`K_\mu ^{total}K_\mu ^{}=_aK_\mu ^{(a)}`$. Then, the addition law for $`P_\mu `$ can be taken to be given by $`P_\mu ^{total}P_\mu ^{}`$, with $`P_\mu ^{}`$ given by (6) .

In the above formulation, with $`\alpha =\lambda ^2`$, the DSR theories  correspond to different choices of the functions $`g`$, $`h`$, and $``$. Thus, for DSR1, $`P_\mu `$, $`K_\mu `$, the Casimir $`𝒞`$, and the function $``$ in(5) are given by

$`e^{\lambda P_0}`$ $`=`$ $`\lambda K_0+\sqrt{1+\lambda ^2(K_0^2K^2)},P_i=K_ie^{\lambda P_0}`$
$`\lambda K_0`$ $`=`$ $`Sinh\lambda P_0+{\displaystyle \frac{\lambda ^2P^2}{2}}e^{\lambda P_0},K_i=P_ie^{\lambda P_0}`$
$`\lambda ^2𝒞`$ $`=`$ $`2(\sqrt{1+\lambda ^2(K_0^2K^2)}1)=(2Sinh{\displaystyle \frac{\lambda P_0}{2}})^2\lambda ^2P^2e^{\lambda P_0}`$ (7)
where $`P^2=P_i^2`$. For DSR2, they are given by $`\frac{P_i}{P_0}=\frac{K_i}{K_0}`$ and

$`P_0`$ $`=`$ $`{\displaystyle \frac{K_0}{\lambda K_0+\sqrt{1+\lambda ^2(K_0^2K^2)}}},K_0={\displaystyle \frac{P_0}{\sqrt{12\lambda P_0+\lambda ^2P^2}}}`$
$`\lambda ^2𝒞`$ $`=`$ $`{\displaystyle \frac{\lambda ^2(K_0^2K^2)}{1+\lambda ^2(K_0^2K^2)}}={\displaystyle \frac{\lambda ^2(P_0^2P^2)}{(1\lambda P_0)^2}}.`$ (8)
The Lorentz transformation and the addition laws for $`P_\mu `$ follow from (6). See  for more details.

Consider the $`[X_i,K_j]`$ commutators, of the form

$$[X_i,K_j]=i(A(K)\delta _{ij}+B(K)K_iK_j),$$
(9)
which appear in the context of generalised uncertainty principle, studied in . Let $`P_i=g(K)K_i`$. One then gets

$$[X_i,K_j]=i(\stackrel{~}{A}\delta _{ij}+\stackrel{~}{B}K_iK_j)$$
(10)
where $`\stackrel{~}{A}`$ and $`\stackrel{~}{B}`$ are given by

$$\stackrel{~}{A}=gA,P^2\stackrel{~}{B}=AKg__K+BK^2(g+Kg__K).$$
(11)
For $`A=1`$ and $`B=0`$, for example, one has $`\stackrel{~}{A}=g`$ and $`\stackrel{~}{B}=\frac{2gg_{_{P^2}}}{g2P^2g_{_{P^2}}}`$, which is the case studied in . Let $`A=1`$ and $`B=\alpha `$, which corresponds to the $`[X_i,K_j]`$ commutators in (1) in the Snyder basis. Furthermore, let $`g`$ be chosen such that $`\stackrel{~}{B}=0`$. It then follows that

$$\stackrel{~}{A}=g,g^2=\frac{P^2}{K^2}=\frac{a^2}{1+\alpha K^2}=a^2\alpha P^2$$
(12)
where $`a`$ is an integration constant. For $`a^2=1\alpha m^2`$ and $`\alpha =\pm \lambda ^2`$, this is the case studied in .

A DSR theory can be constructed within the frameowrk of $`\kappa `$PA by choosing functions $`g`$, $`h`$, and $``$ in equations (3) and (5). This was illustrated above for DSR1 and DSR2. We now present another example. Let $`h=gK_0`$ and the function $`g`$ be given by equation (12) with $`a=1`$ and $`\alpha =\lambda ^2`$. Then, one obtains $`\frac{P_i}{P_0}=\frac{K_i}{K_0}`$ and

$$P_0=\frac{K_0}{\sqrt{1+\lambda ^2K^2}},K_0=\frac{P_0}{\sqrt{1\lambda ^2P^2}}.$$
(13)
The Casimir depends on the choice of $``$. For example,

$$\lambda ^2𝒞=\lambda ^2(K_0^2K^2)=\frac{\lambda ^2(P_0^2P^2)}{1\lambda ^2P^2}.$$
(14)
The Lorentz transformation and the addition laws for $`P_\mu `$ follow from (6).

Note that, when $`\lambda =0`$, the Casimir $`𝒞`$, and thus the mass shell condition $`𝒞=m^2`$, is symmetric under $`P_\mu P_\mu `$. However, when $`\lambda 0`$, this symmetry is absent for DSR1 and DSR2 (see equations (7) and (8)) but is present for the example presented above (see equations (14)).

3. The mass shell condition $`𝒞=m^2`$ gives the Hamiltonian $`H(P)=P_0`$ as a function of $`P`$, $`m`$, and $`\alpha `$. The corresponding eigenvalues then give the energy $`E(p)`$. Now, there are many possible ways to define the velocity. For example, $`v_i`$ can be defined as $`\frac{E}{p_i}`$, or as the eigenvalues of the operator $`i[H,X_i]`$, or, in $`\kappa `$PA, as the left$``$ or right$``$ covariant velocities . See  also.

In the classical limit the commutators are replaced by the Poisson brackets. Given a Hamiltonian function $`(Y_a)`$, where $`Y_a=(x_\mu ,p_\mu )`$, the evolution of an observable $`O`$ with respect to an evolution parameter $`s`$ is given by

$$\frac{dO}{ds}=[O,Y_a]_{PB}\frac{}{Y_a}.$$
(15)
Then, velocity $`v_i`$ and acceleration $`a_i`$ can be defined naturally to be given by

$$v_i=\frac{dx_i/ds}{dx_0/ds},a_i=\frac{dv_i/ds}{dx_0/ds}.$$
(16)
The interpretation of $`s`$ depends on the choice of $``$. For example, if

$$=p_0E(p),$$
(17)
then, in the limit $`\alpha 0`$, the parameter $`s`$ can be identified with time .

It has been shown in , for the case of DSR1, that the velocity given by (16) is the same as the right$``$covariant velocity in the bicross product basis of the $`\kappa `$PA. Also, the maximum speed $`v_{max}=1`$ and the velocities satisfy the standard relativistic addition law.

In the following, we take the velocity $`v_i`$ and the Hamiltonian function $``$ to be given by (16) and (17), and compute $`v_i`$ for the general case specified by the arbitrary functions $`g(k_0,k)`$, $`h(k_0,k)`$, and $`(\alpha (k_0^2k^2))`$, defined in equations (3) and (5).

Using the Poisson brackets obtained from the commutators (4), and after some algebra, the velocity $`v_i`$ given by (16) can be written explicitly as

$$v_i=\frac{k_i}{k_0}\left(\frac{𝒜}{𝒜}\right)$$
(18)
where

$`𝒜`$ $`=`$ $`{\displaystyle \frac{E_p}{k}}\left(g+kg__k+\alpha k^2(g+k_0g_{_{k_0}}+kg__k)\right)\left({\displaystyle \frac{h__k}{k}}+\alpha (k_0h_{_{k_0}}+kh__k)\right)`$
$``$ $`=`$ $`{\displaystyle \frac{h_{_{k_0}}}{k_0}}+{\displaystyle \frac{h__k}{k}}{\displaystyle \frac{E_p}{k}}\left(g+kg__k+{\displaystyle \frac{k^2g_{_{k_0}}}{k_0}}\right),`$ (19)
and $`k_0`$, $`k`$, $`𝒜`$, $``$, etc. are all functions of $`p_0`$ and $`p`$. Now, given the function $``$, the Casimir given by (5) can be written as

$$F^2(p_0,p)G^2(p_0,p)p^2=(\alpha (k_0^2k^2)),$$
(20)
the precise form of $`F`$ and $`G`$ depending on the choice of functions $`g`$, $`h`$, and $``$. Using $`p_0=h(k_0,k)`$ and performing the operation $`\left(\frac{1}{k_0}\frac{}{k_0}+\frac{1}{k}\frac{}{k}\right)`$ on both sides of equation (20) gives

$$(F^2G^2p^2)_h\left(\frac{h_{_{k_0}}}{k_0}+\frac{h__k}{k}\right)+(F^2G^2p^2)_p\left(\frac{p_{_{k_0}}}{k_0}+\frac{p__k}{k}\right)=0.$$
(21)
The energy $`E(p)=p_0=h`$ is obtained from the mass shell condition $`𝒞=m^2`$. Thus, $`F^2(E,p)G^2(E,p)p^2=\alpha m^2`$, differentiating which gives

$$(F^2G^2p^2)_hE_p+(F^2G^2p^2)_p=0.$$
(22)
Furthermore, using $`p_i=g(k_0,k)k_i`$ one obtains $`p=kg(k_0,k)`$ and, hence,

$$\frac{p_{_{k_0}}}{k_0}+\frac{p__k}{k}=\frac{1}{k}\left(g+kg__k+\frac{k^2g_{_{k_0}}}{k_0}\right).$$
(23)
Equation (21) can now be written, using equations (22) and (23), as

$$(F^2G^2p^2)_h=0$$
(24)
where $``$ is given in (19). Since $`F`$ and $`G`$ are arbitrary functions, it follows that $`=0`$. Then, equation (18) becomes simply

$$v_i=\frac{k_i(p_0,p)}{k_0(p_0,p)}$$
(25)
which is valid for the general case specified by the arbitrary functions $`g(k_0,k)`$, $`h(k_0,k)`$, and $`(\alpha (k_0^2k^2))`$. Note that $`k_0`$ and $`k_i`$ are the momentum varaibles in the Snyder basis, whereas $`p_0`$ and $`p_i`$ are those in a particular basis under consideration. Thus, using equations (7), (8), and (13), $`v_i`$ for the case of DSR1 , DSR2 , and the present example are given by

$$v_i|_{_{DSR1}}=\frac{2\lambda p_i}{1e^{2\lambda p_0}+\lambda ^2p^2},v_i|_{_{DSR2}}=v_i|_{_{Example}}=\frac{p_i}{p_0}.$$
(26)
Equation (25) implies that the maximum speed $`v_{max}=1`$, as is the speed of a massless particle.111 However, if $`v_i`$ is given, for example, by $`\frac{E}{p_i}`$ or the eigenvalues of the operator $`i[H,X_i]`$ then $`v_{max}1`$ in general. In fact, the functions $`g`$ and $`h`$ can be chosen such that $`v_{max}>1`$. Also, using equation (6) and following , it is straightforward to prove that the velocities defined above satisfy the standard relativistic addition law for any choice of functions $`g`$, $`h`$, and $``$.

4. We now study the motion of a particle under the action of a potential in the classical limit of the $`\kappa `$PA, with the Hamiltonian function $`(x,p)`$ given by

$$=p_0E(p)V(x)$$
(27)
where the potential $`V(x)`$ is a function of $`x^i`$ only. For this purpose, it is convenient to work in the bicross product basis. With $`\alpha =\lambda ^2`$, the relevent Poisson brackets in this basis are given by

$`[p_i,x_j]_{PB}=\delta _{ij},`$ $`[p_0,x_i]_{PB}=0,`$ $`[x_0,x_i]_{PB}=\lambda x_i`$
$`[p_i,x_0]_{PB}=\lambda p_i,`$ $`[p_0,x_0]_{PB}=1,`$ $`[p_\mu ,p_\nu ]_{PB}=0.`$ (28)
The evolution of an observable $`O(s)`$ is given by equation (15) where $`s`$ is an evolution parameter which, in the limit $`\lambda 0`$, can be identified with time. Equation (15) determines, in particular, that the evolution of $`p_i(s)`$, $`x_i(s)`$, and $`x_0(s)`$ is given by the differential equations

$$\frac{dp_i}{ds}=f_i(x),\frac{dx_i}{ds}=u_i(p),\frac{dx_0}{ds}=D(x,p)$$
(29)
where we have defined

$$f_i=\frac{V(x)}{x_i},u_i=\frac{E(p)}{p_i},D=1+\lambda (p_ju_j+x_jf_j).$$

Note that $`f_i`$ is the $`i^{th}`$ component of the force due to the potential $`V(x)`$ and, in the limit $`\lambda 0`$, $`u_i`$ is the $`i^{th}`$ component of the velocity. Also, it follows that

$$\frac{d}{ds}\left(E(p)+V(x)\right)=0E(p)+V(x)=constant.$$
(30)
The velocity $`v_i`$ and acceleration $`a_i`$, defined in (16), are now given by

$`v_i`$ $`=`$ $`{\displaystyle \frac{u_i}{D}}`$ (31)
$`a_i`$ $`=`$ $`{\displaystyle \frac{f_j}{D^2}}\left({\displaystyle \frac{u_i}{p_j}}\right){\displaystyle \frac{\lambda u_if_j}{D^3}}\left(2u_j+p_k{\displaystyle \frac{u_k}{p_j}}\right){\displaystyle \frac{\lambda u_iu_jx_k}{D^3}}\left({\displaystyle \frac{f_k}{x_j}}\right).`$ (32)
Solutions to equations (29) will describe the motion of a particle under the action of a potential $`V(x)`$ in the classical limit of the $`\kappa `$PA. Note that, generically, there are two arbitrary functions, namely $`E(p)`$ and $`V(x)`$, and solutions to equations (29) are difficult to obtain in the general case.

Let $`V(x)=fx_1`$ with $`f=constant`$, which corresponds to a constant force, chosen to be along $`x_1`$ with no loss of generality. Let $`x_0=x_i=p_i=0`$ at $`s=0`$. Then, it follows that $`x_i=\delta _{i1}x`$ and $`p_i=\delta _{i1}p`$. Equations (29) can be solved easily, with the resulting solution given simply by

$$p=sf,x=\frac{E(p)E(0)}{f},x_0=s(1+\lambda xf),$$
(33)
which is valid for any function $`E(p)`$. Note that equation (30) is also satisfied.

To obtain a complete solution, $`E(p)`$ must be specified. As an example, consider the case of DSR1 with the Casimir $`𝒞`$, equivalently the function $``$, given in (7). The energy $`E(p)`$, obtained by setting $`𝒞=m^2`$ with $`p_0=E(p)`$, is given by

$$e^{\lambda E}=b\sqrt{b^2(1\lambda ^2p^2)}$$

where $`b=1+\frac{\lambda ^2m^2}{2}`$. Equations (33) now determine $`p(s)`$, $`x(s)`$, and $`x_0(s)`$ completely.

As follows from equations (1) and (28), the spacetime is noncommutative at length scales smaller than $`𝒪(1)\lambda `$. Therefore, spacetime continuum, velocity, acceleration etc. can be defined only at length scales greater than $`x_{min}=𝒪(1)\lambda `$. Hence, solutions (33) are also applicable only for $`xx_{min}`$.

Consider a particle with mass $`m`$ such that $`\lambda m1`$. Its motion under a constant force is given by equations (33), taken to be valid for $`xx_{min}`$ only; equivalently, in the limit $`\lambda m1`$, for $`ss_{min}=\left(\frac{2m}{f}x_{min}\right)^{\frac{1}{2}}`$ only. The acceleration at $`s_{min}`$ is given by

$$a_{cont}(s_{min})=\frac{m^2f}{(m^2+2mfx_{min})^{\frac{3}{2}}}(1+\mathrm{}),$$
(34)
where $`\mathrm{}`$ represents terms which are negligible in the limit $`\lambda m1`$, and $`a_{cont}(s)`$, $`ss_{min}`$, is the acceleration of the particle under a force $`f`$, which can be defined and measured in the conventional way using the concept of spacetime continuum.

Consider $`a_{cont}`$ as a function of the applied force $`f`$. If $`\lambda =0`$ then $`x_{min}=0`$ and the maximum value of the acceleration $`a_{cont}`$ is infinite, achieved when $`f\mathrm{}`$. If $`\lambda 0`$ then $`a_{cont}`$ has a finite maximum, $`a_{max}`$, achieved when $`f=f_{}=\frac{m}{x_{min}}`$. Upto numerical coefficients of $`𝒪(1)`$, $`a_{max}`$ is given by

$$a_{cont}a_{max}\frac{1}{x_{min}}\frac{1}{\lambda },$$
(35)
where we have used $`x_{min}=𝒪(1)\lambda `$. The above expression remains valid also when $`\lambda m`$ is not negligible, but with different numerical coefficients.

Note that for $`f=f_{}`$, $`pE𝒪(1)m`$ at $`s=s_{min}`$. This suggests that when $`f>f_{}`$, the excess force is likely to create more particle$``$antiparticle pairs, and not increase the particle acceleration beyond $`a_{max}`$ (cf. footnote 2 below).

Consider a composite of $`N`$ particles, of average mass $`m`$ with $`\lambda m1`$. Then $`m_{total}=Nm`$. For such a composite, it has been proposed that $`\lambda `$ must be replaced by $`\lambda _{eff}=\frac{\lambda }{N}`$ . We assume this to be the case. Since one must still have $`x>x_{min}=𝒪(1)\lambda `$ in (33), and since $`\lambda _{eff}m_{total}=\lambda m1`$, it follows for a composite object also that the acceleration $`a_{cont}`$ must obey the bound given in (35).

Our arguments can be extended straightforwardly to show that an upper bound on the acceleration exists, and is of the form given in (35), in any theory where there is a non zero length scale only above which can one define the spacetime continuum, velocity, acceleration, etc.

Note that an upper bound on acceleration has also been obtained previously in other theories  and studied further in . It also follows, through Unruh effect, in theories with a limiting temperature such as string theory with Hagedorn temperature 222In string theory, excess energy pumped in to increase the temperature goes, instead, into increasing the length of one ‘long’ string. . It will be interesting to study whether conversely an upper bound on acceleration, such as that in the present work, implies a limiting temperature.

5. We now summarise briefly the present work and mention a few issues for further studies. We consider arbitrary bases for the $`\kappa `$PA, characterised by three functions which redefine energy, momentum, and mass. DSR1 and DSR2 theories are obtained by particular choices of these functions, and another example of DSR is presented.

We study the Hamiltonian evolution in the classical limit, defining velocity $`v_i`$, acceleration $`a_i`$, etc. following . We find that $`v_i`$ thus defined is given simply by equation (25). Also, with a natural assumption regarding the Lorentz transformation of momentum and energy (6), the velocities obey the standard relativistic addition law.

We also study the motion of a particle under the action of a potential obtaining, in particular, the particle trajectory explicitly for the case of a constant force. Assuming that the spacetime continuum, velocity, acceleration, etc. can be defined only at length scales greater than $`x_{min}0`$, we then show that the acceleration has a finite maximum given in (35).

We mention a few issues for further studies. For $`\alpha =\lambda ^2`$, the theory can be viewed as that with a de Sitter momentum space . It may be of interest to study the case $`\alpha =\lambda ^2`$ which is likely to be a theory with anti de Sitter momentum space (see ).

An important issue is to understand the physical significance of different bases, equivalently whether any particular basis is preferred physically. It is also equally important to understand how to describe a composite of a collection of particles within the framework of $`\kappa `$PA. See  for a recent proposal for such a description.

Acknowledgement: We thank G. Date for a discussion and G. Lambiase for bringing  to our attention.


text:
# Density functional study of the adsorption of K on the Ag(111) surface

## I Introduction

The study of adsorbates on metal surfaces has become a center of interest in surface science because of the enormous importance of catalysis for industrial applications. These experimental studies can be complemented with simulations which are nowadays a powerful tool for the theoretical description of surface structures and chemical reactions at surfaces, because of the growth in computational power and due to the success of density functional calculations.

One prototype reaction is the adsorption of alkali metals on metallic surfaces. Although this is a relatively simple reaction, there have been several surprises in the study of these systems. Initially, it was assumed that the adatoms would occupy hollow sites, until a first system was discovered where top site adsorption was preferred . Meanwhile, further systems of alkali metals with top site adsorption have been found — typically heavier alkali atoms (from K on) on close packed surfaces (for reviews, see, e.g., references ). One important finding was that top site adsorption was accompanied by substrate rumpling and thus it was assumed that substrates with a low bulk modulus would be prominent for top site adsorption. It was therefore a little surprise when in a LEED (low energy electron diffraction) study of K on Ag(111) it was discovered that hollow sites were occupied .

The type of hollow site occupied in the system K/Ag(111) depends on the coverage: in the low coverage structures ((2 $`\times `$ 2) and (3$`\times `$3)), the adatoms occupy face centered cubic (fcc) hollow sites, in the $`(\sqrt{3}\times \sqrt{3})`$R30 structure the hexagonal close packed (hcp) hollow sites. In addition, the phase diagram of K, Rb and Cs adsorbed on Ag(111) was investigated experimentally .

There have been several simulations of alkali metals on close-packed metallic surfaces: for example, systems such as Na and K on the Al(111) surface , Na on the Cu(111) surface , K on the Pt(111) surface  and K on Cu(111)  have been studied. The system K/Ag(111) is therefore a very interesting system due to the experimental findings and as an extension of the employed technology (section II) to substrates of the second row of the transition metals.

It is therefore the aim of this article to summarize results from simulations on the system K/Ag(111). Full-potential density-functional calculations with a local Gaussian basis set and with a gradient corrected functional were performed, for two coverages (1/3 or 1/4 of a monolayer, for a $`(\sqrt{3}\times \sqrt{3})`$R30 or (2 $`\times `$ 2) pattern). The addressed questions are the preferred adsorption sites, the magnitude of the energy splitting of different highly symmetric adsorption sites, the geometry and the importance of surface rumpling, the charge of the adsorbate, the work function and the positions of the K core levels.

## II Computational Parameters

A local basis set formalism was used where the basis functions are Gaussian type orbitals centered at the atoms as implemented in the code CRYSTAL . For Ag, a relativistic small-core pseudopotential (with 28 electrons in the core) in combination with a $`[4s3p2d]`$ basis set was employed as in a previous study of Cl on Ag(111) . The $`[5s4p1d]`$ K all-electron basis from reference  was chosen. The exchange-correlation potential was fitted with auxiliary basis sets as in previous work . The gradient corrected exchange and correlation functional of Perdew, Burke and Ernzerhof (PBE)  was used.

The adsorption was modeled by using slabs of 4 or 5 silver layers, at the PBE-optimized bulk Ag lattice constant of $`a_0=4.10`$ Å. Potassium was adsorbed on one side of this slab. A supercell approach with a ($`\sqrt{3}\times \sqrt{3}`$)R30 or (2$`\times `$2) structure as in the experiment was implemented. This slab was truly two dimensional and thus not periodically repeated in the third dimension. The vertical relaxation of the silver atoms was simulated in three different ways: simulations were performed where only a uniform relaxation of the top silver layer was possible, and simulations where a different vertical relaxation of the silver atoms in the top layer was possible (i.e. substrate rumpling). Finally, an additional lateral displacement of the atoms in the top silver layer, as observed experimentally for K/Ni(111), was simulated.

Four adsorption sites were considered (see figures 1 and 2): the top adsorption site with K sitting vertically above a silver atom in the top layer, the bridge site with K sitting above the middle of two silver atoms in the top layer, and two different threefold hollow sites where the potassium atoms are placed vertically above a silver atom in the second (third) silver layer (hcp and fcc hollow, respectively). In addition, the possibility of a stacking fault was investigated. In this structure, the outermost Ag layer and the K layer would occupy hcp sites. Such a stacking fault was observed  for the system Ag(111) $`(\sqrt{3}\times \sqrt{3})`$R30-Sb.

The optimized geometrical parameters are defined as in figure 3. The variables are chosen in such a way so that the notation is consistent with those from the experimental references . The bond length is defined as the distance from a potassium adatom to the nearest silver atom. $`d_{KAg1}`$, $`d_{Ag1Ag2}`$, $`d_{Ag2Ag3}`$ and $`\delta 1`$ are various interlayer distances: $`d_{KAg1}`$ is the vertical distance from the potassium layer to the plane made of the atoms in the first silver layer which have moved towards the potassium layer. $`d_{Ag1Ag2}`$ is the distance between the plane made of the atoms in the first layer which have moved towards the second Ag layer, and the second Ag layer. $`d_{Ag2Ag3}`$, the distance between second and third layer silver atoms, was kept fixed at the value of $`4.10/\sqrt{3}`$ Å corresponding to the distance of two layers in the bulk ($`a_0/\sqrt{3}`$). Finally, $`\delta 1`$ is the rumpling, i.e. the distance between the plane made of those atoms in the first silver layer which have moved towards the K atoms and the plane made of those atoms in the first silver layer which have moved towards the second silver layer. Additionally, the possibility of a lateral displacement of the atoms in the top Ag layer was taken into account (for a more detailed description of the lateral displacement, see the following section III).

A net with 16 $`\times `$ 16 sampling points in the surface Brillouin zone was used . During the optimization process, the Fermi function was smeared with a temperature of 0.03 $`E_h`$ (1$`E_h`$=27.2114 eV) and the total energy extrapolated to zero temperature. To ensure the stability of the results with respect to this parameter, additional single-point calculations with a smearing temperature of 0.005 $`E_h`$ were performed (see also appendix). Also, the results for properties such as Mulliken population, work function etc. were computed with a smearing of 0.005 $`E_h`$. For an extensive test of the various computational parameters for metallic systems with the CRYSTAL code, see also reference .

The unit cells which are used in the simulations for this article are at the limit of what is presently feasible with this method. This local basis set approach is thus for metals probably more expensive than alternative approaches relying on plane wave technologies. However, it is interesting to have the possibility of comparing various strategies which complement each other. One advantage of the method employed here is that concepts such as computing Mulliken charges are easily implemented in a code relying on Gaussian basis sets. Also, all-electron calculations do not pose a problem, and although in the present work a small-core pseudopotential was used for Ag, an all-electron description would also have been possible. The usage of a pseudopotential has the advantage that scalar-relativistic corrections can be included.

## III Results and Discussion

### A Ag(111) $`(\sqrt{3}\times \sqrt{3})`$R30-K

In this section, the results of the calculations on the system Ag(111) $`(\sqrt{3}\times \sqrt{3})`$R30-K are presented and discussed.

In table I, the adsorption geometries and energies are displayed. It turns out that all considered adsorption sites are virtually degenerate — the best calculations indicate that the binding energies for the various sites are within 0.1 $`mE_h`$ which is at the limit of the numerical noise. These findings are thus no contradiction to the experiment where the hcp hollow site was identified as the preferential site. The degeneracy is certainly within the range of the errors associated within the calculation (lack of basis functions with higher angular momentum than $`l=2`$, number of Ag layers considered in the slab model, uncertainties in the functional, anisotropic vibrations observed in the experiment). The total computed binding energy per K atom is 0.042 $`E_h`$, i.e. 1.1 eV.

The structure with a stacking fault is also degenerate, and thus cannot be ruled out by the simulations. In agreement with a recent calculation , the clean Ag(111) surface with a stacking fault was found to be slightly higher in energy (by about 0.00015 $`E_h`$ per atom) than the unfaulted surface.

When considering the optimal geometry for the hcp site, we note that the computed distances are in excellent agreement with the experiment: the distance between the potassium layer and the top silver layer $`d_{KAg1}`$ was found to be 2.79 Å versus 2.84 $`\pm `$ 0.03 Å in the experiment  and the distance between first and second silver layer $`d_{Ag1Ag2}`$ was obtained to be 2.37 Å (exp.: 2.35 $`\pm `$ 0.02 Å). This computed distance is identical to the distance in Ag bulk ($`4.10/\sqrt{3}`$ Å, with the PBE functional ), i.e. no relaxation of the top layer was found. The distance between potassium and the nearest silver atom was found to be 3.27 Å (exp.: 3.29 $`\pm `$ 0.02 Å). We can thus deduce an effective potassium radius of $`3.27\frac{4.10}{\sqrt{8}}`$Å=1.82 Å, in agreement with the experimental value of 1.82 $`\pm `$ 0.03 Å.

The most complex structure included the possibility of surface rumpling and of lateral relaxation of the top Ag layer. Rumpling is allowed by symmetry for the bridge and top adsorption site, and in both cases a large value $`\delta 1`$ for the rumpling is obtained (0.10 Å for the bridge site and 0.22 Å for the top site). The effect of the rumpling is to push the Ag atom under the adatom deeper into the bulk, whereas the atom(s) not under the K atom move out of the bulk towards the K layer.

The importance of rumpling in the second Ag layer under the K layer was investigated for the hcp hollow site, where this is allowed by symmetry. An optimal displacement of 0.01 Å of the Ag atom vertically under the K atom, away from the K atom, was found, with an energy gain of 0.1 $`mE_h`$. In the experiment, a displacement of 0.02 $`\pm `$ 0.02 Å towards the K adsorbate layer was found for the Ag atom in the second layer under the K atom. Although the computed result deviates thus slightly from experiment, it is important that the energy gain is fairly small so that second layer rumpling does not appear to have a huge influence on the results (this was suggested in reference  as a possible reason for the switch in adsorption site).

Lateral displacement in the top Ag layer plays only a minor role, and lowers the energy at most by 0.4 $`mE_h`$. The atoms nearest to the K adsorbate were allowed to move and the lateral movement of the atoms was in all cases away from the adsorbate, by a maximum of 0.04 Å.

We also note by comparing the results for 4 layers with and without surface rumpling, that the rumpling is most important for the top site: the energy gain by rumpling is 2.5 $`mE_h`$, and 0.5 $`mE_h`$ for the bridge site. This is in line with previous calculations for K/Cu(111) .

### B Ag(111) $`(2\times 2)`$-K

In the following table II, results for the Ag(111)$`(2\times 2)`$-K structure are displayed. Fcc hollow, hcp hollow and bridge site are within 0.2 $`mE_h`$, i.e. practically degenerate. The structure with a stacking fault is $``$ 0.8 $`mE_h`$ higher in energy, the top site by $``$ 1.8 $`mE_h`$. Similar as for the higher coverage, it can only be stated that these findings are compatible with the experiment, but a statement about the preferred site is not possible.

The geometry is in good agreement with experiment: a value for the interlayer distance $`d_{KAg1}`$ of 2.60 Å (exp.: 2.70 $`\pm `$ 0.03 Å) was obtained and an interlayer distance $`d_{Ag1Ag2}`$ between the first and second silver layer of 2.35 Å (exp.: 2.34 $`\pm `$ 0.02 Å). Surface rumpling is important and a value of $`\delta 1=`$0.11 Å was computed (exp.: 0.10 $`\pm `$ 0.03 Å). The effect of the surface rumpling was again to push those atom(s) under the potassium adsorbate deeper into the substrate, whereas the other atom (three atoms in the case of the top site, two atoms in the case of the bridge site and one atom in the case of the threefold hollow sites) move outwards towards the potassium layer.

Lateral relaxation plays a minor role for the binding energy. In all cases except for the top site where this is not possible, the atoms nearest to K move away from the K atom; in the case of the top site, the three atoms not under the K atom move slightly towards each other, away from the K atom. However, the energy gain is at the limit of the numerical accuracy.

For comparison, calculations without surface rumpling were performed, i.e. $`\delta 1`$ was kept fixed at 0 Å. We note that the interlayer distances $`d_{KAg1}`$ between K layer and top Ag layer increase when rumpling is not possible, and are 2.73 Å for fcc and hcp site. The interlayer distance between first and second Ag layer hardly changes. The adsorption energy differs by $`1mE_h`$ for fcc, hcp, bridge site and for the structure with a stacking fault; but by 2.9 $`mE_h`$ for the top site. Thus we find again that surface rumpling is most important for the top site, however, it is not big enough to make the top site the preferred adsorption site.

The computed adsorption energy per potassium atom for this structure is 0.041 $`E_h`$, i.e. nearly identical to the higher coverage. This energy is close to the one computed for K/Al(111); also the splitting between various sites was found to be of the order of few hundreths of an eV only ; the binding energy is also comparable to Cu(111)$`(2\times 2)`$-K . The adsorption energy is however lower than the one computed for K/Pt(111) where values of 2.42 eV (at a coverage of one third of a monolayer) and 2.93 eV (at a coverage of one fourth of a monolayer) were obtained, at the level of the local density approximation. The energy splitting between fcc and hcp site was computed to be 15 meV in the latter publication, with the hcp site being lower; this is compatible with the near-degeneracy which is found here for the system K/Ag(111).

Finally, we also see that the results are well converged with respect to the number of layers, for both coverages: in one case (substrate rumpling, no lateral relaxation), the optimization has been performed with 4 and 5 Ag layers, and both geometry and adsorption energies are stable.

### C Population and density of states

In table III, Mulliken charges for the potassium atom are given, projected on the different basis functions. These charges are defined as

$`N_A={\displaystyle \underset{\mu A}{}}{\displaystyle \underset{\nu }{}}P_{\mu \nu }S_{\nu \mu }`$

with density matrix $`P`$, overlap matrix $`S`$ and $`A`$ the set of basis functions for which the population is computed.

It should be mentioned that a relatively large number of digits has been given; although the absolute values will not be more accurate than to one or two decimal points, for the relative values more digits are still meaningful.

In the case of Ag(111) $`(\sqrt{3}\times \sqrt{3})`$R30-K, the total charge is $``$ 0.16 $`|e|`$, in the case of Ag(111) $`(2\times 2)`$-K $``$ 0.24 $`|e|`$. Obviously, if the charges were the same, the electrostatic repulsion at higher coverage (Ag(111) $`(\sqrt{3}\times \sqrt{3})`$R30-K) would be larger because of the shorter K-K distances. Therefore, the charge in the case of Ag(111) $`(\sqrt{3}\times \sqrt{3})`$R30-K is reduced, in agreement with the Langmuir-Gurney model. The individual populations are very similar to Cu(111) $`(2\times 2)`$-K: $`p_x`$, $`p_y`$ and $`p_z`$ charges are slightly above 4, the number of $`s`$-electrons is $``$ 6.5; charges in $`p_x`$ and $`p_y`$ orbitals are identical except for the bridge site; the $`p_x`$ orbital which has more overlap with the substrate layer (in our choice of geometry) is slightly less occupied than the $`p_y`$ orbital. The higher occupancy of that orbital, which has less overlap with the substrate, indicates that the bond is not covalent. In addition, the overlap population defined as

$`_{\mu A}_{\nu B}P_{\mu \nu }S_{\nu \mu }`$,

with $`A`$ the set of basis functions on the first atom and $`B`$ the set of basis functions of the other atom, was computed. This number is a measure for covalency, and is, similar to Cu(111)(2$`\times `$2)-K, very small: for K and nearest neighbor Ag, it is $``$ 0.06 $`|e|`$ for both coverages, and negligible for further neighbors.

In figures 4 and 5, the density of states (DOS), projected on the potassium basis functions, is displayed for the fcc adsorption site. The Fermi energy is in a regime with a significant contribution from K 4$`s`$ and 4$`p`$ bands, so that the overlayer is clearly metallic. The projected DOS does not depend on the adsorption site: it looks virtually identical for fcc hollow, hcp hollow, bridge and top site, and also for the structure with stacking fault. This is as found for Cu(111)(2 $`\times `$ 2)-K, but different from the case of chlorine as an adsorbate, where the projected DOS clearly depended on the adsorption site.

The values of the K $`3s`$ and $`3p`$ levels are practically independent of the adsorption site (see table IV). This is again in contrast to chlorine: for chlorine, the core eigenvalue depended on the adsorption site, and it was correlated with the charge of the chlorine atom . For K, the variation of the Mulliken charges with adsorption site for fixed coverage is much smaller (table III) as for chlorine. This is thus consistent with the finding that the core eigenvalues do not vary for the different sites. Also, the position of the Fermi energy and thus the value of the work function is independent of the site, and changes slightly with the coverage.

### D Comparison of the results for the two coverages

When comparing the results for the two coverages, we firstly note that the bond lengths for the individual sites are very similar for both coverages. The bond length increases with the number of nearest neighbors to which the potassium adatom bonds, in agreement with Pauling’s argument  that a smaller number of bonds leads to a stronger individual bond and a shorter bond length: the bond length is shortest for the top site with 2.95 Å for the $`(\sqrt{3}\times \sqrt{3})`$ structure (or 2.89 Å for the $`(2\times 2)`$ structure), longer for the bridge site and longest for the threefold hollow sites. Similarly, the effective K radius, obtained from the difference of bond length and effective silver radius ($`\frac{4.10}{\sqrt{8}}`$Å), increases in this order. If we keep the Ag radius fixed, it increases from 1.50 Å (or 1.44 Å for the $`(2\times 2)`$ structure) for the top site to 1.82 Å (or 1.76 Å) for the threefold hollow sites. These values are compatible with effective K radii deduced from experiment (see table 10 in reference ).

In table V, the most important results of the calculations for the two coverages and the fcc hollow are compared.

The binding energy per K atom, with respect to free K atoms and a clean Ag(111) slab, is 0.042 and 0.041 $`E_h`$, i.e. nearly identical for both coverages. In the case of Ag (111) $`(\sqrt{3}\times \sqrt{3})`$R30-K, all considered sites, and in the case of Ag(111) $`(2\times 2)`$-K, the fcc, hcp and bridge site are virtually degenerate. This degeneracy was already observed in the early study of K/Al(111)  and explained with the fact that the large radius of potassium leads to a large distance of the adsorbate to the substrate and therefore the K adsorbate will experience only a small substrate electron density corrugation; similarly the potassium overlayer is metallic and its electronic charge more diffuse than the charge of, e.g. chlorides  or oxides  as adsorbates which also helps to reduce the energy difference between the threefold hollow sites and bridge or top site, compared to halogenides or oxides.

The K charge hardly depends on the adsorption site, but it depends on the coverage. The slightly higher charge (i.e. less electrons) for the lower coverage is consistent with the slightly shorter bond length and smaller effective K radius for this adsorbate system.

The values of the K $`3s`$ and $`3p`$ core eigenvalues also indicate that there is a little difference between the two coverages: For the lower coverage, the core eigenvalues are at 1.194 $`E_h`$ and 0.590 $`E_h`$ below the Fermi level, for the higher coverage at 1.184 $`E_h`$ and 0.600 $`E_h`$. These values are virtually independent of the adsorption site. Again, this is consistent with the finding that the K charge is larger for the lower coverage and therefore the core eigenvalues are lower (i.e. there is slightly less electronic charge to screen the nuclear charge and the core levels are thus further stabilized).

The work function decreases from 0.131 $`E_h`$ for the clean Ag(111) surface to 0.062 $`E_h`$ for the (2 $`\times `$ 2) structure and increases again slightly to 0.069 $`E_h`$ for the $`(\sqrt{3}\times \sqrt{3})R30`$ structure. This finding is in line with the argument that initially, the work function will decrease linearly with increasing coverage, up to a minimum, and finally increase again because of the depolarization of the adsorbate (see, e.g. ref. ).

Comparing the results for K/Ag(111) with K/Cu(111) and the (2 $`\times `$ 2) pattern, we note that the site has switched from top to the threefold hollow or bridge site. The reason appears to be that, without rumpling, the energy splitting between hollow or bridge sites and top site is less than 1 $`mE_h`$ for K/Cu(111) , but 4 $`mE_h`$ for K/Ag(111). Substrate rumpling changes this splitting in favor of the top site; however, the change is not large enough to stabilize the top site as the ground state for K/Ag(111). The parameter most important for the magnitude of the energy splitting of the sites, without rumpling, appears to be the nearest neighbor spacing of the substrate: for a fixed radius of the K adsorbate, the adsorbed atom will have more overlap with more substrate atoms, if the substrate atoms are closer. In the case of the top site, the K atom has a nearest neighbor vertically below and six next nearest neighbors in the first layer. These six atoms are closer in the case of K/Cu(111) than K/Ag(111) because of the smaller atomic radius of copper and thus smaller lattice constant of Cu. Thus, the energy splitting is smaller for K/Cu(111) compared to K/Ag(111), and substrate rumpling can change it in favor of the top site for K/Cu(111). This argument would also hold for the system K/Ru(0001)  which behaves similar to K/Ag(111). The calculations thus support the argument given, for example, in reference  and which was based on a large set of experimental data (when varying the adsorbate, the ratio of the radius of the adsorbate to the nearest neighbor spacing of the substrate was recommended as a parameter to predict the adsorption site). In the simulations performed here, this argument can be verified by comparing the results from a surface without substrate rumpling and a surface with rumpling.

For substrates with similar lattice constants, an additional parameter will be the energy required for the deformation of the surface; this energy is found to be 1.5 $`mE_h`$ for K/Cu(111) and 2.8 $`mE_h`$ for K/Ag(111), for the top site ((2 $`\times `$ 2) structure, the energy difference between the unrelaxed clean surface and the optimal geometry of the adsorbate system, without K adsorbate, was computed). Note that the magnitude of the rumpling is larger for K/Ag(111), which may explain the higher energy necessary for the deformation of the clean Ag surface (although Ag has a lower bulk modulus than Cu).

We also note that the top site is slightly better in energy for the higher coverage than for the lower coverage, relative to the other sites (in line with the case of K/Al(111) ). This could be due to the larger radius of the K adsorbate for the higher coverage. As explained earlier, the positive K charge is smaller for the higher coverage and thus the radius is larger. Therefore, the overlap with the 6 nearest neighbors will be larger and the top site will be slightly more stabilized. However, this argument must be contrasted with the case of Cs/Ru(0001)  where the site switches from top ((2 $`\times `$ 2) structure) to hcp ($`(\sqrt{3}\times \sqrt{3})`$R30 structure). In the latter case, a better screening was suggested as the possible explanation. These two controversial findings for similar systems demonstrate how difficult it is to give even only qualitative rules for the preferred adsorption site.

We can thus give a reasonable argument for the question, why the top site is not preferred for K/Ag(111), in contrast to K/Cu(111). The question of the site switch from fcc to hcp, however, can not yet be answered. The difficulty results from the small energy splitting, and thus large number of effects on this energy scale that are possible, and may influence the site preference (e.g. slightly different charge, screening, second layer rumpling, stacking fault). Numerically, the energy splitting is at the limit of the numerical noise.

## IV Summary

In summary, the impact of the article is twofold: firstly, the technology of using Gaussian type basis functions was shown to be capable of describing the adsorption on metallic surfaces. Secondly, some of the experimental findings could be confirmed (essentially the geometry), and new data could be provided (energy splitting between the various adsorption sites, Mulliken charges, core eigenvalues, work functions, and the dependence of these parameters on the coverage).

In more detail, it has been shown that density functional calculations can reproduce a part of the experimental findings for the systems Ag (111) $`(\sqrt{3}\times \sqrt{3})`$R30-K and Ag(111) (2$`\times `$2)-K. The computed geometry is in excellent agreement with the experimental results, and therefore much better than for the case of K/Cu(111) where there was a deviation of $``$ 0.2 Å between the experiment and the simulation . This agreement for K/Ag(111) thus helps to support the validity of the approach employed in the simulations.

The adsorption site was found to be nearly degenerate for various sites considered for both coverages, and a value of 0.04 $`E_h`$ was obtained for the binding energy. The main difference to the system K/Cu(111), where the top site is occupied, appears to be due the different lattice constant of Cu vs. Ag. In both cases, a threefold hollow site would be favored without substrate rumpling, but only in the case of K/Cu(111), the energy gain associated with the rumpling is large enough to lead to a change of the adsorption site and makes the top site favorable.

The computed energies demonstrate that various sites are virtually degenerate, within the accuracy of the calculations. This appears to be due to the metallic nature of the overlayer and the large radius of the potassium adsorbate, which makes the surface electron-density corrugation have only little impact on the energy splitting between the various sites. Possible suggestions for the change in adsorption site from fcc to hcp were tested (second layer rumpling, stacking fault). However, second layer rumpling did not have a huge impact, and the energy of the structure with a stacking fault was still degenerate with the other structures, within the accuracy of the calculations. It is therefore possible to give arguments why the top site is not occupied, but the question of the site change from fcc to hcp remains puzzling. The near-degeneracy of the energies indicates that minute effects are responsible for the site change.

The computed potassium charge is between +0.16 $`|e|`$ for the higher and +0.24 $`|e|`$ for the lower coverage. These charges are consistent with results for the effective K radius and K-Ag bond length which increase for the higher coverage, with the work function, and with the K $`3s`$ and $`3p`$ core eigenvalues which move slightly closer to the Fermi energy for the higher coverage. This consistency indicates that Mulliken charges are a simple and useful concept for describing adsorption on metallic surfaces. As in the case of K/Cu(111), the small overlap population indicates that virtually no evidence can be found for a covalent contribution to the binding.

*

## A Numerical Integration

The accuracy of the numerical integration depends especially on the number of sampling points and the smearing temperature employed. Obviously, a higher number of sampling points will lead to a higher accuracy. The optimal smearing temperature will depend on the band structure and on the number of $`\stackrel{}{k}`$-points. In general, a lower smearing temperature will be better because the Fermi function (which is a step function at zero temperature and thus makes accurate integration numerically difficult) is better approximated. However, when quantities such as susceptibilities are computed, the smearing temperature should not be too low, because the function to be integrated has singularities (see, e.g., the discussion in reference ).

To investigate the dependence of the results on the smearing temperature, first a simple test was performed where the lattice constant of bulk Ag was optimized at $`T=0.005E_h`$. The optimal lattice constant was 4.12 Å, the cohesive energy 0.090 $`E_h`$ and the bulk modulus 108 GPa. At a higher temperature of $`T=0.03E_h`$, the optimized values were  4.10 Å, 0.088 $`E_h`$ and 113 GPa. The higher smearing temperature of 0.03 $`E_h`$ thus does not seem to have a huge impact on the result. This is also seen in the comparison in tables I and II, where the energy splitting between the various sites hardly changes when the smearing temperature is reduced from 0.03 $`E_h`$ to 0.005 $`E_h`$. There is a change in the total binding energy, which is however still negligible compared to its magnitude.

Finally, in figure 6, the binding energy $`E_{K/Ag(111)}E_KE_{Ag(111)}`$ is computed for the hcp site, with a 3 layer slab simulating the Ag(111) surface. It becomes obvious that the binding energy depends similarly on the number of $`\stackrel{}{k}`$-points as on the smearing temperature. As a whole, it can be concluded that the employed smearing temperature should not lead to serious errors for the results presented in this article.


text:
# Comparing the old Stellar Population in Globulars and Dwarf Galaxies: The Cases of Phoenix and Leo A

## References

`Rosenberg, A. et al. 2000, A\&A, 144, 5`

`Schulte-Ladbeck,R.E. et al. 2002, AJ, 124, 896`

`Tosi, M. 2000 in: The Magellanic Clouds and other dwarf galaxies,`
`eds. K. S. De Boer, R.-J. Dettmar, U. Klein, Shaker Verlag, p. 67`


text:
# Cosmic Solutions in the Einstein-Weinberg-Salam Theory and the Generation of Large Electric and Magnetic FieldsTo appear in the Proceedings of the ICHEP 2002, Amsterdam, 25 July - 31 July, 2002.

## 1 STANDARD MODEL IN GRAVITY

It has been firmly established that the standard model of electroweak interactions based on the $`SU(2)_L\times U(1)_Y`$ gauge symmetry describes the Nature at low energies, and the evolution of the universe is well described by Einstein’s theory of gravity. Given these two facts, it is natural to ask if there was strong interplay between the Einstein gravity and electroweak interactions in the early universe. We report that indeed such strong interplay may have existed, provided the universe is spatially closed..

## 2 TOPOLOGICAL CONFIGURATIONS

The Lagrangian density is given by

$$=\frac{1}{16\pi G}(R2\mathrm{\Lambda })\frac{1}{4}F_{\mu \nu }^aF^{a\mu \nu }\frac{1}{4}G_{\mu \nu }G^{\mu \nu }$$

$$(D_\mu \mathrm{\Phi })^{}(D^\mu \mathrm{\Phi })\lambda \left(\mathrm{\Phi }^{}\mathrm{\Phi }\frac{v_0^2}{2}\right)^2$$

where $`D_\mu \mathrm{\Phi }=(_\mu i\frac{g}{2}\tau ^aA_\mu ^ai\frac{g^{}}{2}B_\mu )\mathrm{\Phi }`$. $`\mathrm{\Lambda }`$ is the effective cosmological constant at the time the universe was wrapped with nontrivial field configurations discussed below.

Recall that the metric of an unit three-sphere $`S^3`$ can be written as $`d\mathrm{\Omega }_{3}^{}{}_{}{}^{2}=_{j=1}^3\sigma ^j\sigma ^j`$ where the $`SU(2)`$ Maurer-Cartan 1-forms $`\sigma ^j=\sigma _{}^{j}{}_{\mu }{}^{}dx^\mu `$ satisfy $`d\sigma ^j=ϵ^{jkl}\sigma ^k\sigma ^l`$. The metric of the spacetime we consider is

$$ds^2=e^0e^0+\underset{j=1}{\overset{3}{}}e^je^j$$

$$e^0=dt,e^j=a_j(t)\sigma ^j.$$
(1)
It gives a homogeneous but anisotropic space. The $`SU(2)`$ and $`U(1)`$ gauge fields and the Higgs fields take

$$A=\frac{1}{2g}\underset{j=1}{\overset{3}{}}f_j(t)\sigma ^j\tau ^j,\mathrm{\Phi }=\frac{1}{\sqrt{2}}\left(\begin{array}{c}0\\ v(t)\end{array}\right)$$

$$B=h(t)\sigma ^3$$
(2)
where $`\tau ^j`$’s are Pauli matrices. The Ricci tensors and the energy-momentum tensors in these tetrads become diagonal and independent of the spatial coordinates. Both the Einstein equations and field equations are consistently solved.

The spatially isotropic universe where all scale factors $`a_j(t)`$’s are equal to each other is not permitted in the presence of the $`U(1)`$ gauge interactions. It still is legitimate to set $`a_1=a_2`$ and $`f_1=f_2`$ when the Higgs field and the $`U(1)`$ gauge field are aligned as in (2). The ansatz of this type has been investigated before in the pure Einstein-Yang-Mills theory in .

## 3 LOCAL MINIMUM OF THE POTENTIAL

The configuration (2) is topological in the sense that the $`SU(2)`$ gauge fields wrap the space nontrivially if $`a_j(t)`$’s are sufficiently small. However it is not absolutely stable as it can be continuously deformed to the trivial configuration $`A=B=0`$. To see how it may become important we insert the ansatz (2) into the potential:

$$V=\frac{\lambda }{4}(v^2v_0^2)^2+\frac{v^2}{8}\left\{\frac{2f_1^2}{a_1^2}+\frac{(f_3g^{}h)^2}{a_3^2}\right\}$$

$$+\frac{(2f_3f_1^2)^2}{2g^2a_1^4}+\frac{2f_1^2(f_32)^2}{2g^2a_1^2a_3^3}+\frac{2h^2}{a_1^4}.$$
(3)
The global minimum of the potential is always located at $`v=v_0`$, $`f_1=f_3=h=0`$. When the scale factors $`a_1`$ and $`a_3`$ are sufficiently small, there appears a new local minimum located at $`1.5<f_1,f_32`$ and $`0v<v_0`$.

It could well be that the very early universe was settled near the local minimum of the potential. The local minimum has positive energy density so that the Einstein equations drive the universe to expand. As $`a_j`$’s become larger, the terms of $`O(a^2)`$ and $`O(a^4)`$ in $`V`$ become less important. The barrier separating the local minimum from the global minimum quickly disappears.

## 4 ELECTROMAGNETIC FIELDS

After the barrier disappears, the field configuration starts to roll down the hill of the potential. It is in this period of the evolution of the universe that some of interesting physical consequences emerge. One salient feature of the electroweak theory is that there remains the electromagnetic $`U(1)_{\mathrm{EM}}`$ gauge invariance after the Higgs field develops a nonvanishing vacuum expectation value, i.e. $`v0`$. The electromagnetic fields are given by

$$F_{\mathrm{EM}}=\frac{\dot{h}_{\mathrm{EM}}}{a_3}e^0e^3+\frac{2h_{\mathrm{EM}}}{a_1^2}e^1e^2,$$

$$h_{\mathrm{EM}}(t)=\frac{1}{\sqrt{g^2+g^2}}\left\{gh+g^{}\frac{f_3}{g}\right\}.$$
(4)
In the potential (3), the terms of $`O(a^4)`$ quickly become irrelevant as $`a_j`$’s increase. The terms of $`O(a^2)`$ are independent of $`h_{\mathrm{EM}}`$, reflecting the $`U(1)_{\mathrm{EM}}`$ invariance. In other words, the potential has approximately flat direction along $`f_1=f_3g^{}h=0`$. During the expansion the field configuration heads for this shallow valley of the potential, but not necessarily for the absolute minimum. $`h_{\mathrm{EM}}`$ approaches a nonvanishing value, producing large electromagnetic fields. Typical behavior is depicted in fig. 1.

A typical value for the generated magnetic fields is about $`(50\mathrm{G}\mathrm{e}\mathrm{V})^2`$. It dies away as $`a(t)^2`$ as the universe further expands. The final value of $`h_{\mathrm{EM}}`$ depends on the initial condition, but the fact $`h_{\mathrm{EM}}(t=\mathrm{})0`$ does not. In fig. 2 the final values of $`h_{\mathrm{EM}}`$ and $`f_3`$ are plotted as functions of the initial value of $`h_{\mathrm{EM}}`$. The figure shows how generic it is to generate large electromagnetic fields.

## 5 FIELDS AS THE HOPF MAP

As is evident in eq. (4), the magnitude of the generated electromagnetic fields is independent of the spatial position. Both the electric and magnetic fields are in the $`e^3=a_3\sigma ^3`$ direction where $`\sigma ^3`$ varies as the spatial position. They define smooth, regular vector fields without any singularity.

The space is topologically isomorphic to $`S^3`$. At each instant $`t`$, the vector $`\stackrel{}{E}(x)`$ or $`\stackrel{}{B}(x)`$ is on $`S^2`$ specified in the field space by $`|\stackrel{}{E}|`$ or $`|\stackrel{}{B}|=`$constant. The vector field defines a map from $`S^3`$ onto $`S^2`$. It is nothing but the Hopf map.

This is how it becomes possible to have spatially homogeneous universe with nonvanishing $`U(1)`$ gauge field strengths. If we were living in two-dimensional space, the gauge field strengths with constant magnitude would necessarily induce singularities, either in the form of sources/sinks or vortices.

## 6 A COLD ERA OF THE EARLY UNIVERSE

When does the field configuration (2) become important in the history of the universe? In the standard scenario of the early universe, the temperature effect plays an important role. It modifies the effective potential and the time-evolution. What we have in mind here is an era preceding the hot universe which continuously evolves to the current universe. Suppose that at one instant the universe was very small and cold, and the gauge and Higgs fields assumed the nontrivial configuration under discussions. Driven by an effective cosmological constant the universe underwent inflation, and large electromagnetic fields were generated. Eventually the inflation stopped and the universe was reheated to the temperature about $`(\mathrm{\Lambda }/8\pi G)^{1/4}`$. The universe continued to expand by the radiation dominance since then.

When large electromagnetic fields were generated, quarks and leptons must have been copiously created. As the field configuration was not invariant under $`CP`$, there may have been asymmetry in the baryon and lepton numbers as well. Such asymmetry could be washed out in the later stage of the evolution of the universe, but a part of it may have survived.

In this report we have assumed the homogeneity of the space. In reality inhomogeneity has to be generated either classically or quantum mechanically. The generated magnetic flux, which is taken to be homogeneous in our ansatz (2), may be squeezed in space. Could such magnetic flux have remnant in the present universe? We do not have an answer at the moment.