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# Singlet Superconductivity in Carbon Nanotubes

## I Introduction

The discovery of carbon nanotubes (CN) in 1991 rf:1  has attracted much attention because of its potential for new physics as well as applications in electronic devices rf:2 . A single-wall CN (SWCN) is made of a graphite layer rolled up into a cylinder with small diameter. SWCNs may be regarded as one-dimensional (1D) electron systems due to quantization of the circumferential momentum, as confirmed by experiments rf:3 .

Recently, Tang $`et`$ $`al.`$ rf:4  reported evidence for superconductivity in a SWCN system below 15K. This system consists of $`(5,0)`$ CN with diameter 4Å, separated from each other by zeolite walls. So this experiment implies that well-developed superconducting correlation (SCC) can exist in each individual nanotube. The microscopic origin of the SCC in a SWCN is an interesting question to ask, since divergent 1D-SCC will eventually cause three-dimensional superconductivity with electron tunneling through zeolite walls.

On the other hand, bosonization rf:5 ; rf:6  and renormalization group rf:7 ; rf:8  methods have been applied to the $`(n,n)`$CN to explain the superconductivity in the ropes of $`(n,n)`$CNs rf:9 . These works have shown that a singlet superconducting phase is more favored if short-range attractive interactions exist between electrons. Moreover, some works rf:10 ; rf:11 ; rf:12  have suggested the presence of short-range attractive interactions in $`(n,n)`$CN. However, results of bosonization and renormalization group rf:5 ; rf:6 ; rf:7 ; rf:8  cannot be directly applied to $`(5,0)`$CN case, because the band structure of $`(5,0)`$CN is very different from that of $`(n,n)`$CN.

Within the local-density approximation, (5,0) CN has three bands crossing the Fermi energy rf:13 ; one non-degenerate band and two two-fold-degenerate bands with opposite circumferential momenta, as shown in Fig.1. Such a band structure cannot be obtained within the tight-binding approximation because $`\sigma `$-$`\pi `$ hybridization effects change it significantly in a SWCN with diameter 4Å rf:14 . This band structure will provide opportunities to develop SCC with total circumferential momentum. We should also take into account the interaction between electrons with momentum transfer in the circumferential direction as well as in the axis direction.

In this paper, we perform one-loop RG calculation and derive the scaling equations for the three-band system, including the interactions with angular momentum transfer. We find phase diagrams in terms of several coupling constants by solving these equations numerically. Critical exponents which govern the temperature dependence of correlation functions near $`T_c`$ are also calculated.

## II Three-band model and three groups

We consider a system consisting of three linear bands near the Fermi level (Fig.1). Band $`0`$ has no angular momentum $`(\text{L}_0=0)`$, band $`1`$ and $`2`$ have a finite angular momentum and are two-fold degenerate $`(\text{L}_{1,2}=\pm \mathrm{}n_{1,2})`$. In general two-particle correlation (TPC) are formed between branches with different sign in Fermi velocity in 1D electron systems. As we have three bands, six channels of TPC are produced. We take forward and backward scatterings into account in this three-band system and perform g-ology rf:15 , and determine the most divergent TPC among all possible ones by solving scaling equations. We start from a Hamiltonian for non-interacting electrons:

$`H_0={\displaystyle \underset{\tau ,\sigma ,k}{}}\tau v_{F,0}(k\tau k_{F,0})\psi _{0,\tau ,\sigma }^{}(k)\psi _{0,\tau ,\sigma }(k)`$
$`{\displaystyle \underset{\begin{array}{c}\gamma =1,2\hfill \\ \tau ,l,\sigma ,k\hfill \end{array}}{}}\tau v_{F,\gamma }(k\tau k_{F,\gamma })\psi _{\gamma ,\tau ,l,\sigma }^{}(k)\psi _{\gamma ,\tau ,l,\sigma }(k),`$ (1)
where $`v_{F,\gamma }`$ and $`k_{F,\gamma }`$ represent Fermi velocity and Fermi momentum for band $`\gamma `$. Spin, sign in Fermi momentum and in angular momentum $`\text{L}_\gamma `$ are denoted by $`\sigma `$, $`\tau `$ and $`l=\pm `$ respectively. We carry out a perturbation calculation with the interaction between electrons,

$`H_I={\displaystyle g_{\gamma _1,\gamma _2,\gamma _3,\gamma _4}^{\begin{array}{c}\tau _1,\tau _2,\tau _3,\tau _4\hfill \\ l_1,l_2,l_3,l_4\hfill \end{array}}}`$ $`\psi _{\gamma _1,\tau _1,l_1,\sigma }^{}(k+q)\psi _{\gamma _2,\tau _2,l_2,\sigma ^{}}^{}(k^{}q)`$
$`\times `$ $`\psi _{\gamma _3,\tau _3,l_3,\sigma ^{}}(k^{})\psi _{\gamma _4,\tau _4,l_4,\sigma }(k).`$ (2)
Keeping the momentum transfer in mind both in the circumferential direction as well as in the axial direction, we abbreviate interaction constants as $`g_i^j`$ where i and j represent the types of scattering processes in axial and circumferential direction respectively: $`1=`$backward, $`2=`$interbranch forward, $`3=`$Umklapp and $`4=`$intrabranch forward. We neglect the intra-branch forward scatterings $`g_4^j`$ because they are irrelevant within the one-loop RG framework. We also neglect Umklapp processes $`g_3^j`$ because (5,0) CN systems are far from half-filling for any band.

We divide six channels into three groups by considering the types of scattering processes. We denote a channel from band $`\gamma `$ and band $`\gamma ^{}`$ by $`(\gamma ,\gamma ^{})`$.

Group 1 : (0,0),(0,1),(0,2)

These channels contain only two types of interactions $`(b_{0,\gamma },f_{0,\gamma })`$ because of the restriction in momentum conservation. Backscattering $`b_{0,\gamma }`$ exchanges the Fermi points of the incident electrons and forward scattering $`f_{0,\gamma }`$ does not in contrast.

Group 2 : (1,1),(2,2)

These channels contain backward processes $`(g_1^1,g_2^1)`$ in the circumferential direction, which exchange angular momentum between electrons. We will consider six interactions $`(g_1^1,g_1^2,g_1^4,g_2^1,g_2^2,g_2^4)`$ here.

Group 3 : (1,2)

If $`|n_1|+|n_2|=5`$, these channels contain Umklapp processes $`(g_1^3,g_2^3)`$, which conserve the total momentum along the axial direction but does not conserve the total angular momentum along the circumferential direction. We have to allow the angular momentum change by a reciprocal lattice vector. We will consider six interactions represented by $`(g_1^1,g_1^3,g_1^4,g_2^2,g_2^3,g_2^4)`$. If $`|n_1|+|n_2|5`$, then we shall put $`g_1^3=g_2^3=0`$.

## III Scaling equations

Our RG calculations are straightforward generalization of the method of Sólyom rf:15  and performed by summing up all one-loop diagrams i.e. Cooper-channels and Peierls-channels.

### III.1 Group 1

These channels have two types of scattering processes ($`b`$; backward) and ($`f`$; forward). RG analysis of these channels is the same as pure 1D system. RG equations for coupling constants are

$`(\stackrel{~}{b}_{0,\gamma })^{}`$ $`=`$ $`2\stackrel{~}{b}_{0,\gamma }^2,`$
$`(\stackrel{~}{f}_{0,\gamma })^{}`$ $`=`$ $`\stackrel{~}{b}_{0,\gamma }^2.`$ (3)
Here $`\stackrel{~}{b}_{0,\gamma }=b_{0,\gamma }/2\pi v_{0,\gamma }`$ and $`\stackrel{~}{f}_{0,\gamma }=f_{0,\gamma }/2\pi v_{0,\gamma }`$ are normalized dimensionless coupling constants where $`v_{0,\gamma }(v_{F,0}+v_{F,\gamma })/2`$. The prime denotes differentiation with respect to $`x`$, where $`x\mathrm{ln}\frac{T}{E_c}`$ with $`E_c`$ being an energy cutoff. In these channels four types of TPC are produced. They are

$`\widehat{O}_{0,\gamma ,l}^{\mathrm{cdw}}(q_1^+)`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{L}}}{\displaystyle \underset{k,\sigma =\pm }{}}\psi _{\gamma ,,l,\sigma }^{}(k)\psi _{0,+,\sigma }(k+q_1^+),`$
$`\widehat{O}_{0,\gamma ,l}^{\mathrm{sdw}}(q_1^+)`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{L}}}{\displaystyle \underset{k,\sigma =\pm }{}}\sigma \psi _{\gamma ,,l,\sigma }^{}(k)\psi _{0,+,\sigma }(k+q_1^+),`$
$`\widehat{O}_{0,\gamma ,l}^{\mathrm{ssc}}(q_1^{})`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{L}}}{\displaystyle \underset{k,\sigma =\pm }{}}\sigma \psi _{\gamma ,,l,\sigma }(k)\psi _{0,+,\sigma }(q_1^{}k),`$
$`\widehat{O}_{0,\gamma ,l}^{\mathrm{tsc}}(q_1^{})`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{L}}}{\displaystyle \underset{k,\sigma =\pm }{}}\psi _{\gamma ,,l,\sigma }(k)\psi _{0,+,\sigma }(q_1^{}k),`$ (4)
where $`q_1^\pm k_{F,0}\pm k_{F,\gamma }`$ represents the total momentum of the TPC. $`\mathrm{cdw},\mathrm{sdw},\mathrm{ssc}`$ and $`\mathrm{tsc}`$ stands for charge-density wave, spin-density wave, singlet supercontuctor and triplet superconductor, respectively. We can also derive scaling equations for these two-particle correlation functions $`\stackrel{~}{\chi }_m`$ where $`\chi _m\widehat{O}_m^{}\widehat{O}_m`$ and $`\stackrel{~}{\chi }_m\pi v_m\frac{d}{dx}\chi _m`$ and $`m`$ stands for a kind of TPC.

$`{\displaystyle \frac{d}{dx}}\mathrm{log}\stackrel{~}{\chi }_m`$ $`=`$ $`K_m,`$
$`K_{\mathrm{cdw}}^{0,\gamma }`$ $`=`$ $`4\stackrel{~}{b}_{0,\gamma }2\stackrel{~}{f}_{0,\gamma },`$
$`K_{\mathrm{sdw}}^{0,\gamma }`$ $`=`$ $`2\stackrel{~}{f}_{0,\gamma },`$
$`K_{\mathrm{ssc}}^{0,\gamma }`$ $`=`$ $`2\stackrel{~}{b}_{0,\gamma }+2\stackrel{~}{f}_{0,\gamma },`$
$`K_{\mathrm{tsc}}^{0,\gamma }`$ $`=`$ $`2\stackrel{~}{b}_{0,\gamma }+2\stackrel{~}{f}_{0,\gamma }.`$ (5)
We determine the most divergent TPC by solving these scaling equations. Phase diagram for group 1 is the same as that of a pure 1D system with backward and forward scatterings as shown in Fig.2.

When we have $`b_{0,\gamma }<0`$ initially, it is scaled towards negative large quantity and diverges at finite temperature. We call this region gapful because gap opens in the excitation spectrum at this temperature.

### III.2 Group 2

These channels have six scattering processes shown in Fig.3. Scaling equations for these six couplings are

$`(\stackrel{~}{g}_1^1)^{}`$ $`=`$ $`2(\stackrel{~}{g}_1^1)^2+2\stackrel{~}{g}_1^2\stackrel{~}{g}_2^1,`$
$`(\stackrel{~}{g}_1^2)^{}`$ $`=`$ $`(4\stackrel{~}{g}_1^4+2\stackrel{~}{g}_2^22\stackrel{~}{g}_2^4)\stackrel{~}{g}_1^2+(2\stackrel{~}{g}_1^12\stackrel{~}{g}_1^4)\stackrel{~}{g}_2^1,`$
$`(\stackrel{~}{g}_1^4)^{}`$ $`=`$ $`2(\stackrel{~}{g}_1^2)^2+2(\stackrel{~}{g}_1^4)^22\stackrel{~}{g}_1^2\stackrel{~}{g}_2^1,`$
$`(\stackrel{~}{g}_2^1)^{}`$ $`=`$ $`2\stackrel{~}{g}_1^1\stackrel{~}{g}_1^2+2(\stackrel{~}{g}_2^2\stackrel{~}{g}_2^4)\stackrel{~}{g}_2^1,`$
$`(\stackrel{~}{g}_2^2)^{}`$ $`=`$ $`(\stackrel{~}{g}_1^1)^2+(\stackrel{~}{g}_1^2)^2+\stackrel{~}{g}_1^2\stackrel{~}{g}_2^1,`$
$`(\stackrel{~}{g}_2^4)^{}`$ $`=`$ $`(\stackrel{~}{g}_1^4)^2(\stackrel{~}{g}_2^1)^2,`$ (6)
where $`\stackrel{~}{g}_i^j=g_i^j/2\pi v_{F,\gamma }`$ are normalized coupling constants. Couplings are scaled towards large values and diverge at some finite temperature except for the case of $`\stackrel{~}{g}_1^1=\stackrel{~}{g}_2^1=0`$. This suggests that the channel from group 2 tends to produce gapful phase when it contains interactions with angular momentum transfer.

There are several types of TPC in these channels and these orders have either zero or $`\pm 2n_\gamma `$ total angular momentum. Symmetry in spin space and in circumferential direction characterize each TPC; either of symmetric or antisymmetric order with respect to inversion will appear both in the spin and the circumferential direction. We denote all the twelve types of TPC as;

$`\widehat{O}_{\gamma ,\mu _1,\mu _2}^{dw}(2k_{F,\gamma },0)={\displaystyle \frac{1}{\sqrt{2L}}}{\displaystyle \underset{k,\sigma ,\sigma ^{},l,l^{}}{}}\psi _{\gamma ,,l,\sigma }^{}(k)(\sigma _{\mu _1}^{\sigma ,\sigma ^{}}M_{\mu _2}^{l,l^{}})\psi _{\gamma ,+,l^{},\sigma ^{}}(k+2k_{F,\gamma }),`$
$`\widehat{O}_{\gamma ,\mu _1}^{dw}(2k_{F,\gamma },2l\text{L}_\gamma )={\displaystyle \frac{1}{\sqrt{L}}}{\displaystyle \underset{k,\sigma ,\sigma ^{}}{}}\psi _{\gamma ,,l,\sigma }^{}(k)\sigma _{\mu _1}^{\sigma ,\sigma ^{}}\psi _{\gamma ,+,l,\sigma ^{}}(k+2k_{F,\gamma }),`$
$`\widehat{O}_{\gamma ,\mu _1}^{sc}(0,2l\text{L}_\gamma )={\displaystyle \frac{1}{\sqrt{L}}}{\displaystyle \underset{k,\sigma ,\sigma ^{}}{}}\psi _{\gamma ,,l,\sigma }(k)\stackrel{~}{\sigma }_{\mu _1}^{\sigma ,\sigma ^{}}\psi _{\gamma ,+,l,\sigma ^{}}(k),`$
$`\widehat{O}_{\gamma ,\mu _1,\mu _2}^{sc}(0,0)={\displaystyle \frac{1}{\sqrt{2L}}}{\displaystyle \underset{k,\sigma ,\sigma ^{},l,l^{}}{}}\psi _{\gamma ,,l,\sigma }(k)(\stackrel{~}{\sigma }_{\mu _1}^{\sigma ,\sigma ^{}}\stackrel{~}{M}_{\mu _2}^{l,l^{}})\psi _{\gamma ,+,l^{},\sigma ^{}}(k),`$ (7)
$`\mu _1,\mu _2=\pm ,\text{L}_\gamma =\mathrm{}n_\gamma ,\sigma _\pm ,M_\pm =\left(\begin{array}{cc}1& 0\\ 0& \pm 1\end{array}\right),\stackrel{~}{\sigma }_\pm ,\stackrel{~}{M}_\pm =\left(\begin{array}{cc}0& 1\\ \pm 1& 0\end{array}\right).`$ (12)
We have abbreviated density wave and superconductor as $`dw`$ and $`sc`$ in the superscript. $`\mu _1`$ represents symmetry in spin space and $`\mu _2`$ represents symmetry with respect to circumferential direction. We use $`+`$ for symmetric orders and $``$ for antisymmetric orders. Therefore $`\mu _1=+`$ means CDW and TSC and $`\mu _1=`$ represents SDW and SSC. Scaling equations for these two-particle correlation functions have the same form as the first line in equations (5). $`K_i`$ for each orders can be calculated as

$`K_{\mu _2}^{\mathrm{cdw}}(0)=(4\stackrel{~}{g}_1^42\stackrel{~}{g}_2^4)+\mu _2(4\stackrel{~}{g}_1^22\stackrel{~}{g}_2^1),`$
$`K_{\mu _2}^{\mathrm{sdw}}(0)=2(\stackrel{~}{g}_2^4+\mu _2\stackrel{~}{g}_2^1),`$
$`K^{\mathrm{cdw}}(2ln_\gamma )=4\stackrel{~}{g}_1^12\stackrel{~}{g}_2^2,`$
$`K^{\mathrm{sdw}}(2ln_\gamma )=2\stackrel{~}{g}_2^2,`$
$`K^{\mathrm{ssc}}(2ln_\gamma )=2\stackrel{~}{g}_1^4+2\stackrel{~}{g}_2^4,`$
$`K^{\mathrm{tsc}}(2ln_\gamma )=2\stackrel{~}{g}_1^4+2\stackrel{~}{g}_2^4,`$
$`K_{\mu _2}^{\mathrm{ssc}}(0)=(2\stackrel{~}{g}_1^1+2\stackrel{~}{g}_2^2)+\mu _2(2\stackrel{~}{g}_1^2+2\stackrel{~}{g}_2^1),`$
$`K_{\mu _2}^{\mathrm{tsc}}(0)=(2\stackrel{~}{g}_1^1+2\stackrel{~}{g}_2^2)+\mu _2(2\stackrel{~}{g}_1^2+2\stackrel{~}{g}_2^1).`$ (13)
By substituting the solution for equations (6) into (8), we obtain the temperature dependences of two-particle correlation functions. We then obtain the phase diagram in coupling space by specifying the most divergent correlation function. The phase diagrams are shown in Fig.4. If we assume bare value for couplings which depends only on the momentum transfer, we can put “$`\stackrel{~}{g}_1^2=\stackrel{~}{g}_1^4b`$, $`\stackrel{~}{g}_2^2=\stackrel{~}{g}_2^4f`$” and get four independent parameters “$`b,f,\stackrel{~}{g}_1^1,\stackrel{~}{g}_2^1`$”.

For the special case “$`\stackrel{~}{g}_1^1=\stackrel{~}{g}_2^1=0`$”, we can solve the equation (6) exactly, and the solution is

$`\stackrel{~}{b}(x)={\displaystyle \frac{\stackrel{~}{b}(0)}{14\stackrel{~}{b}(0)x}},`$
$`\stackrel{~}{b}(x)4\stackrel{~}{f}(x)=\stackrel{~}{b}(0)4\stackrel{~}{f}(0).`$ (14)
When $`\stackrel{~}{b}(0)<0`$, $`\stackrel{~}{b}`$ diverges at finite temperature $`T_c=E_c\mathrm{exp}(1/4\stackrel{~}{b}(0))`$. In one dimension, such an anomaly at finite temperature is an artifact of one-loop calculation, and higher-order terms will shift it to $`T=0`$. Nevertheless, this $`T_c`$ suggests us the temperature where the system crosses over from weak coupling to strong coupling.

The phase diagram for this special case is shown in Fig.4(a). In gapless phase, all the DWs and SCs are degenerate and have the same temperature dependence of the correlation function. The DW phase and the SC phase are separated by a phase boundary $`b4f=0`$. In the gapful phase, only $`\text{CDW}_+(0)`$ phase appears, where $`+`$ and $`(0)`$ represent the symmetry $`\mu _2=+`$ and angular momentum $`\text{L}=0`$ respectively.

In general, $`\stackrel{~}{g}_1^1`$ and $`\stackrel{~}{g}_2^1`$ take finite values, and other gapful phases enter into the phase diagram as shown in Fig.4(b). The effect of $`\stackrel{~}{f}`$ on the phase diagram is negligible. Independent of the values of $`\stackrel{~}{b}`$ and $`\stackrel{~}{f}`$, there exist four gapful phases in which the most divergent order of each is $`\text{SSC}_+(0)`$, $`\text{SSC}_{}(0)`$, $`\text{CDW}_+(0)`$ and $`\text{CDW}_{}(0)`$ respectively. There is no gapless phase except for the original point $`(\stackrel{~}{g}_1^1,\stackrel{~}{g}_2^1)=(0,0)`$ even when $`\stackrel{~}{b}>0`$. Four gapful phases are characterized by asymptotic behavior of the couplings near the critical temperature $`T_c`$ rf:16 , which are given by

$`\stackrel{~}{g}_i^j`$ $`=`$ $`g_i^j\mathrm{\Lambda }/[1+\mathrm{\Lambda }x],`$
$`T_c`$ $`=`$ $`E_c\mathrm{exp}(\mathrm{\Lambda }^1).`$ (15)
All the couplings are proportional to $`\mathrm{\Lambda }/[1+\mathrm{\Lambda }x]`$, which diverges at $`T_c`$ given above. Sets of $`g_i^j`$ are universal for each phase as in rf:16 , and listed in Table I. Equations (6) are invariant to transformation $`(\stackrel{~}{g}_1^2,\stackrel{~}{g}_2^1)`$$``$$`(\stackrel{~}{g}_1^2,\stackrel{~}{g}_2^1)`$. The two sets of solutions $`(g_1^1,g_1^2,g_1^4,g_2^1,g_2^2,g_2^4)`$ and $`(g_1^1,g_1^2,g_1^4,g_2^1,g_2^2,g_2^4)`$ correspond to two phases with different symmetry $`(\mu _2=\pm )`$ as seen in Table I. The asymptotic solutions lead to behavior of TPC,

$`\chi _m|\mathrm{ln}{\displaystyle \frac{T}{T_c}}|^{\alpha _m+1}({\displaystyle \frac{1}{TT_c}})^{\alpha _m1},`$ (16)
where $`\alpha _m`$ determines the critical exponent for the correlation function of TPC of type $`m`$ and is calculated from the value of $`g_i^j`$ using $`\alpha _m=K_m|_{\stackrel{~}{g}_i^j=g_i^j}`$. Correlation functions diverge at $`T_c`$ if the exponents are positive, and are suppressed if they are negative. These exponents in each phase are listed in Table II.

It can be seen from Table I that scattering processes with angular momentum transfer $`g_1^1`$ and $`g_2^1`$ are renormalized to 0 in the two CDW phases, on the other hand they are renormalized to large value in the two SSC phases. This means such scattering processes become strong attraction between electrons in a SC pair and give rise to divergence of SCC. We should note that all the dominant TPC in these channels carry zero angular momentum, though they have the same correlation function as TPC with angular momentum $`\pm 2\mathrm{}n_\gamma `$ in the non-interacting case. Only one type of TPC diverges and all others are suppressed in every phase.

We see from numerical calculations that $`T_c`$ exponentially depends on backscatterings $`\stackrel{~}{b}`$ and $`T_c`$ becomes higher with negative large $`\stackrel{~}{b}`$. However $`T_c`$ will quickly be suppressed in case of positive $`\stackrel{~}{b}`$. Therefore phase transition can occur at 15K in these channels only when the backscatterings $`\stackrel{~}{b}`$ are attracting forces. However, $`T_c`$ tends to be higher than that of group 1’s for two reasons; (1) double degeneracy of opposite angular momenta and (2) smaller curvature of the bands $`(v_{F,1}v_{F,2}=2.8\times 10^5m/s<v_{F,0}=6.9\times 10^5m/s)`$ will produce a larger density of states of electrons compared to that for band 1.

### III.3 Group 3

This channel has six independent scattering processes shown in Fig.5. Scaling equations for these six couplings are

$`(\stackrel{~}{g}_1^1)^{}`$ $`=`$ $`2(\stackrel{~}{g}_1^1)^22\stackrel{~}{g}_1^3\stackrel{~}{g}_2^3,`$
$`(\stackrel{~}{g}_1^3)^{}`$ $`=`$ $`(4\stackrel{~}{g}_1^1+2\stackrel{~}{g}_2^42\stackrel{~}{g}_2^2)\stackrel{~}{g}_1^3+(2\stackrel{~}{g}_1^42\stackrel{~}{g}_1^1)\stackrel{~}{g}_2^3,`$
$`(\stackrel{~}{g}_1^4)^{}`$ $`=`$ $`2(\stackrel{~}{g}_1^4)^2+2\stackrel{~}{g}_1^3\stackrel{~}{g}_2^3,`$
$`(\stackrel{~}{g}_2^2)^{}`$ $`=`$ $`(\stackrel{~}{g}_1^1)^2(\stackrel{~}{g}_2^3)^2,`$
$`(\stackrel{~}{g}_2^3)^{}`$ $`=`$ $`2\stackrel{~}{g}_1^3\stackrel{~}{g}_1^4+(2\stackrel{~}{g}_2^42\stackrel{~}{g}_2^2)\stackrel{~}{g}_2^3,`$
$`(\stackrel{~}{g}_2^4)^{}`$ $`=`$ $`(\stackrel{~}{g}_1^3)^2+(\stackrel{~}{g}_1^4)^2+(\stackrel{~}{g}_2^3)^2,`$ (17)
where $`\stackrel{~}{g}_i^j=g_i^j/\pi (v_{F,1}+v_{F,2})`$ in (10) are normalized scattering amplitudes. All couplings are scaled to large values except for the case $`\stackrel{~}{g}_1^3=\stackrel{~}{g}_2^3=0`$. This suggests that the channel from group 3 tends to produce gapful phase when it contains Umklapp processes $`\stackrel{~}{g}_1^3,\stackrel{~}{g}_2^3`$.

There are twelve types of TPC:

$`\widehat{O}_{\mu _1}^{dw}(q_3^+,l\text{L}^{})={\displaystyle \frac{1}{\sqrt{L}}}{\displaystyle \underset{k,\sigma ,\sigma ^{}}{}}\psi _{2,,l,\sigma }^{}(k)\sigma _{\mu _1}^{\sigma ,\sigma ^{}}\psi _{1,+,l,\sigma ^{}}(k+q_3^+),`$
$`\widehat{O}_{\mu _1,\mu _2}^{dw}(q_3^+,\text{L}^+)={\displaystyle \frac{1}{\sqrt{2L}}}{\displaystyle \underset{k,\sigma ,\sigma ^{},l,l^{}}{}}\psi _{2,,l,\sigma }^{}(k)(\sigma _{\mu _1}^{\sigma ,\sigma ^{}}\stackrel{~}{M}_{\mu _2}^{l,l^{}})\psi _{1,+,l^{},\sigma ^{}}(k+q_3^+),`$
$`\widehat{O}_{\mu _1}^{sc}(q_3^{},\text{L}^+)={\displaystyle \frac{1}{\sqrt{2L}}}{\displaystyle \underset{k,\sigma ,\sigma ^{},l,l^{}}{}}\psi _{2,,l,\sigma }(q_3^{}k)(\stackrel{~}{\sigma }_{\mu _1}^{\sigma ,\sigma ^{}}M_{\mu _2}^{l,l^{}})\psi _{1,+,l^{},\sigma ^{}}(k),`$
$`\widehat{O}_{\mu _1,\mu _2}^{sc}(q_3^{},l\text{L}^{})={\displaystyle \frac{1}{\sqrt{L}}}{\displaystyle \underset{k,\sigma ,\sigma ^{}}{}}\psi _{2,,l,\sigma }(q_3^{}k)\stackrel{~}{\sigma }_{\mu _1}^{\sigma ,\sigma ^{}}\psi _{1,+,l,\sigma ^{}}(k).`$ (18)
We use symbols $`\sigma _{\mu 1},\stackrel{~}{\sigma }_{\mu 1},M_{\mu 2}`$ and $`\stackrel{~}{M}_{\mu 2}`$ which are the same as the ones in (7). TPC carry momentum in the axis direction $`q_3^\pm =k_{F,1}\pm k_{F,2}`$. They carry angular momentum $`\text{L}^+`$ or $`\text{L}^{}`$, where $`\text{L}^+=\mathrm{}(n_1+n_2)=5\mathrm{}`$ and $`\text{L}^{}=\mathrm{}(n_1n_2)`$. The Umklapp processes make transition between TPC with $`\text{L}^+`$ and TPC with $`\text{L}^+`$ in the first order correction, therefore bonding or anti-bonding states are formed. In other words, $`\stackrel{~}{g}_1^3`$ and $`\stackrel{~}{g}_2^3`$ produce the symmetric or anti-symmetric states with respect to the inversion of circumferential direction.

$`K_i`$ in the scaling equations for these two-particle correlation functions are given by

$`K^{\mathrm{cdw}}(\text{L}^{})=4\stackrel{~}{g}_1^42\stackrel{~}{g}_2^4,`$
$`K^{\mathrm{sdw}}(\text{L}^{})=2\stackrel{~}{g}_2^4,`$
$`K_{\mu _2}^{\mathrm{cdw}}(\text{L}^+)=(4\stackrel{~}{g}_1^12\stackrel{~}{g}_2^2)+\mu _2(4\stackrel{~}{g}_1^32\stackrel{~}{g}_2^3),`$
$`K_{\mu _2}^{\mathrm{sdw}}(\text{L}^+)=2(\stackrel{~}{g}_2^2+\mu _2\stackrel{~}{g}_2^3),`$
$`K_{\mu _2}^{\mathrm{ssc}}(\text{L}^+)=(2\stackrel{~}{g}_1^4+2\stackrel{~}{g}_2^4)+\mu _2(2\stackrel{~}{g}_1^3+2\stackrel{~}{g}_2^3),`$
$`K_{\mu _2}^{\mathrm{tsc}}(\text{L}^+)=(2\stackrel{~}{g}_1^4+2\stackrel{~}{g}_2^4)+\mu _2(2\stackrel{~}{g}_1^3+2\stackrel{~}{g}_2^3),`$
$`K^{\mathrm{ssc}}(\text{L}^{})=2\stackrel{~}{g}_1^1+2\stackrel{~}{g}_2^2,`$
$`K^{\mathrm{tsc}}(\text{L}^{})=2\stackrel{~}{g}_1^1+2\stackrel{~}{g}_2^2.`$ (19)
If we have $`\stackrel{~}{g}_1^3=\stackrel{~}{g}_2^3=0`$ initially, these equations can be solved and phase diagram becomes equivalent to that of group 1. In this case scaling equations (12) are reduced to

$`(\stackrel{~}{g}_1^1)^{}=2(\stackrel{~}{g}_1^1)^2,(\stackrel{~}{g}_2^2)^{}=(\stackrel{~}{g}_1^1)^2,`$
$`(\stackrel{~}{g}_1^4)^{}=2(\stackrel{~}{g}_1^4)^2,(\stackrel{~}{g}_2^4)^{}=(\stackrel{~}{g}_1^4)^2.`$
$`\stackrel{~}{g}_1^1`$ and $`\stackrel{~}{g}_1^4`$ diverge at different temperature $`T_c=E_c\mathrm{exp}(1/2\stackrel{~}{g}_1^1)`$ and $`T_c^{}=E_c\mathrm{exp}(1/2\stackrel{~}{g}_1^4)`$ respectively. Gapless phase appears in the region $`\stackrel{~}{g}_1^1,\stackrel{~}{g}_1^4>0`$, and gapful phase appears in the region $`\stackrel{~}{g}_1^1,\stackrel{~}{g}_1^4<0`$.

By solving (12) and (14) numerically, we obtain phase diagrams (Fig.6) for the case where Umklapp processes have some finite value $`(\stackrel{~}{g}_1^3,\stackrel{~}{g}_2^30)`$.

We have taken $`\stackrel{~}{g}_1^1=\stackrel{~}{g}_1^4=\stackrel{~}{b}`$ and $`\stackrel{~}{g}_2^2=\stackrel{~}{g}_2^4=\stackrel{~}{f}`$ for simplicity. The effect of $`\stackrel{~}{f}`$ on the phase diagram is negligible. Independent of $`\stackrel{~}{b},\stackrel{~}{f}`$ values, phase diagram mainly consists of four large gapful region $`\{\text{CDW}_\pm (\text{L}^+),\text{SSC}_\pm (\text{L}^+)\}`$, and there is no gapless phase when we have non-zero Umklapp processes $`(\stackrel{~}{g}_1^3,\stackrel{~}{g}_2^3)`$. These gapful phases are characterized by the asymptotic solutions (10) and (11) as well as in group 2. We show the values of $`g_i^j`$ in Table III, and exponents $`(\alpha _m+1)`$ in Table IV. Equations (12) are invariant to transformation $`(\stackrel{~}{g}_1^3,\stackrel{~}{g}_2^3)`$$``$$`(\stackrel{~}{g}_1^3,\stackrel{~}{g}_2^3)`$. The two solutions $`(g_1^1,g_1^3,g_1^4,g_2^2,g_2^3,g_2^4)`$ and $`(g_1^1,g_1^3,g_1^4,g_2^2,g_2^3,g_2^4)`$ correspond to two phases with different symmetry $`(\mu _2=\pm )`$ as seen from Table III.

In $`\text{CDW}_{\mu _2}(\text{L}^+)`$ phase, the correlation function for both $`\text{CDW}_{\mu _2}(\text{L}^+)`$ and $`\text{TSC}_{\mu _2}(\text{L}^+)`$ diverges at $`T_c`$ and all others are suppressed. Correlation function for $`\text{SSC}_{\mu _2}(\text{L}^+)`$ alone diverges in $`\text{SSC}_{\mu _2}(\text{L}^+)`$ phase. Every divergent TPC carry angular momentum $`\text{L}^+=5\mathrm{}`$. Umklapp processes $`(\stackrel{~}{g}_1^3,\stackrel{~}{g}_2^3)`$ are scaled towards large value in any case, which implies that they play an important role for TPC with angular momentum $`\text{L}^+`$ to develop. $`T_c`$ is exponentially dependent on the value of backscatterings $`\stackrel{~}{b}`$ as in the case of group 2. When $`\stackrel{~}{b}>0`$ $`T_c`$ is suppressed to very small energy scale. This seems to be a trace of gapless phase in the special case $`\stackrel{~}{g}_1^3=\stackrel{~}{g}_2^3=0`$. When $`\stackrel{~}{b}<0`$, however, $`T_c`$ will be higher than that of the gapful phase in group 1 for the same reason stated in group 2.

## IV Summary

We have discussed possible phase transitions in (5,0) CNs, which is quasi-1D system with angular momentum, by evaluating the most divergent two-particle correlation function.

We have found new type of superconducting phase, where a Cooper pair carries non-zero angular momentum and Umklapp processes play significant role. All other dominant TPC are singlet-superconducting or charge-density wave with zero or $`5\mathrm{}`$ angular momentum, which are caused by backscattering or Umklapp scattering. Back scattering in the circumferential direction strengthen the correlation between electrons with opposite angular momentum and cause divergent TPC with zero angular momentum. On the other hand Umklapp processes strengthen the correlation between electrons with angular momentum in the same direction, and cause divergent TPC with angular momentum.

$`T_c`$ evaluated from RG equations become quite low with repulsive interactions between electrons. So we need a large reduction of Coulomb interactions or strong attractions by electron-phonon interactions for the phase transition to occur at 15K. However, in group 2 and 3, $`T_c`$ will be higher than that of group 1 because they have higher density of states at Fermi level. Therefore it seems that group 2 and group 3 play a critical role in the superconductivity observed in (5,0) CN. A recent work rf:12  has shown that acoustic phonon exchanges result in strong attractive interactions in nanotubes with smaller diameter. Thus, there may be some possibility of understanding the unusually high transition temperature (15K) with our result.

In our study we have not considered the effects of pair-tunneling processes such as $`\{(\gamma ,\pm \tau ),(\gamma ,\tau )\}`$ $``$ $`\{(\gamma ^{},\pm \tau ),(\gamma ^{},\tau )\}`$. Such processes are known to be important for the formation of SCC in $`(n,n)`$ CNs rf:5 ; rf:7 ; rf:8  and in two- and three-leg ladder systems rf:18  as well. Therefore it is also important to study the effects of pair-tunneling processes. However things will be more difficult because pair-tunneling processes will mix with the TPC in every channels and we cannot treat three groups independently. Effects of pair-tunneling processes will be discussed elsewhere.

###### Acknowledgements.

We thank N. Hatakenaka, B.H. Valtan, S. Tuchiya and N. Yokoshi for significant comments and discussions. K. K is also grateful to H.M. Yanagisawa for encouraging him a lot.


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# Variation of Orbital Symmetry of the Localized 3𝑑¹ Electron of the V4+ Ion upon the Metal-Insulator Transition in VO2

## Abstract

The electronic structure of the vanadium dioxide VO2 in the tetragonal $`R`$ and two monocinic $`M_1`$ and $`M_2`$ structural modifications was calculated in frames of the local-density functional (LDA) approach and the LSDA + U formalism of correction for correlation effects. Based on the results of calculation, we argue in favor of the Mott-Hubbard mechanism of the metal-insulator transition. It is shown that the transition is accompanied by the change of the orbital in which the $`3d^1`$ electron of the V4+ ion is localized. The symmetry of the filled orbital is determined by the local oxygen environment of the vanadium atoms in each structural phase. Depending on the dispersion of the band that corresponds to the orbital occupied, the investigated compound can be either a metal or an insulator.

The metal-insulator transition in VO2 is observed at a temperature of 340 K and is accompanied by a structural transition from the nonmagnetic high-temperature tetragonal rutile phase $`R`$ to the nonmagnetic monoclinic $`M_1`$ phase. The rutile phase contains chains of equidistant vanadium atoms along the  direction. The unit cell of the $`M_1`$ phase doubles as compared to rutile, all vanadium atoms slightly deviate from the R direction, forming zigzags and become nonequidistant, forming pairs.

A noncontradictory theoretical description of the metal-insulator transition in vanadium dioxide is still lacking. The origin of the nonmetallic state is explained now from two viewpoints.

If one starts from the results of band calculations in the local-density approximation (LDA), then the $`M_1`$ phase can be considered as a usual Peierls band insulator Goodenough71 ; Wentzcovitch94 . From the other viewpoint, it is impossible to ignore electron correlations in the $`d`$ shell of vanadium and they cannot be considered on the average, as is done in band calculations. A quarter of century ago, one more insulating phase ($`M_2`$) with local magnetic moments at some vanadium atoms was discovered. The $`M_2`$ phase originates upon slight doping of VO2 with chromium ($``$ 0.l at. %) crystaldata-M2  or upon application of a small stress along the R axis Pouget75 . In the $`M_2`$ phase, in one chain, vanadium atoms form pairs along the R direction, as in the $`M_1`$ phase (but without deviation from the R direction), while in the neighboring chain the atoms of vanadium again become equidistant, as in the $`R`$ phase, but the zigzag configuration is preserved, as in the $`M_1`$ phase 111The diagram of mutual arrangement of V atoms in the three VO2 phases can be found, for example, in \[review98 , Fig. 215\]. The phase diagram is shown in \[review98 , Fig. 217\]. The triclinic $`T`$ phase of VO2 will not be considered in this work.. Because of the existence of a chain of equidistant V4+ ions, the band-theoretical description of the insulating state of the $`M_2`$ phase becomes impossible: these chains are magnetic (Mott-Hubbard) insulators. Therefore, theoretical models were developed in which the $`M_1`$ and $`M_2`$ phases were considered as the Mott-Hubbard insulators, excluding the interatomic Hubbard correlations in the $`R`$ phase Zylbersztejn75 . At the same time, arguments and experimental evidences indicating that all structural modifications of VO2 must be considered as Mott-Hubbard rather than as band insulators appeared in the literature Lederer72 ; Pouget75 ; Pouget74 ; Shin90 ; Nikolaev92 ; Rice94 ; review98 .

Discussion of the nature of the insulating state in VO2 continues with allowance for new experimental and theoretical data on the electronic structure of the $`R`$ and $`M_1`$ phases. From comparison of the results of spectroscopic measurements and band calculations, it was concluded in Kurmaev98  that the electronic structure of VO2 is well described within the local-density approximation without an account of any correlation effects. Experimental measurements of the temperature dependence of the velocity of surface acoustic waves in the VO2 single crystal near the metal-insulator transition permitted Maurer et al. Maurer99  to conclude that it is unlikely that the driving force of the metal-insulator transition are electron correlations. Measurements of the delay time in the VO2 metal/oxide/metal structures and the investigation of the influence of the injection of carriers on switching and metal-insulator transition in planar switching devices Stefanovich00  also confirm exclusively the Mott-Hubbard mechanism of transition in VO2. It is known that the usual band calculations indicate only a tendency for the formation of an energy gap in the $`M_1`$ phase of VO2 Wentzcovitch94  and give a resulting metallic spectrum in contrast to the experiment. An attempt to resolve this contradiction within the band approach was made. Thus, the introduction of the electron-phonon interaction into the combination of the three-dimensional periodic-shell model and the X$`\alpha `$ cluster method of discrete variation resulted in the appearance of a gap in the band spectrum Nakatsugawa97 . The introduction of the correction for self-energy within the model $`GW`$ scheme also satisfactorily reproduces the properties of the non metallic $`M_1`$ phase of VO2 observed experimentally Continenza99 . Note that no theoretical calculations of the electronic structure of the insulating $`M_2`$ phase are available at present.

In this work, we tried to analyze in detail the electronic structure of the $`R`$, $`M_1`$ and $`M_2`$ phases of VO2 (for the first time in the case of the $`M_2`$ phase), in each case paying attention to the orbital that is filled by the sole electron of the V4+ ion. With this aim in mind, we used the first-principles linearized MT-orbital method of calculation in the tight-binding approximation (TB LMTO) Andersen84 ; Andersen86 . The nonmagnetic calculations were carried out within the conventional formalism of the local-density functional (LDA). In magnetic calculations, the electron correlations were taken into account within the LSDA+U approach lda+u ; lda+u\_modern . We used the experimentally determined values of the lattice parameters available in the literature (from crystaldata-R  for the $`R`$ phase, from crystaldata-M1  for the $`M_1`$ phase, and from crystaldata-M2  for the $`M_2`$ phase). In calculations, the radii of the atomic spheres of V and O were chosen to be equal with a 16% overlap; empty spheres were introduced to fill the volumes of the atomic spheres to the volume of the unit cell; the basic functions were $`4s`$, $`4p`$, and $`3d`$ for vanadium, $`3s`$, $`2p`$, and $`3d`$ for oxygen, and $`1s`$, $`2p`$, and $`3d`$ for the empty spheres. Within the LSDA formalism, we calculated the Coulomb $`U`$ and exchange $`J`$ interactions in the $`d`$ shell of vanadium. The value of $`U`$ was calculated with allowance for screening of the $`t_{2g}`$ electrons by the $`e_g`$ electrons calc\_U . The values $`U=3.8`$ eV and $`J=1.0`$ eV obtained were used unchanged in calculations of the electronic structure of all phases222The existing experimental estimates of the Coulomb interaction $`U`$ in VO2 Shin90  give 2.1 eV for the insulating phase and 1.3 eV for the metallic phase. These values are slightly below that used in calculations $`U=3.8`$ eV.. Thus, our calculations do not contain adjustable parameters and, in this sense, are the first-principles.

The unit cell of the high-temperature $`R`$ phase of VO2 (space group $`P4_2/mnm`$) contains two formula units. The vanadium atoms form a body-centered tetragonal lattice and are surrounded by slightly deformed oxygen octahedra. In such octahedra, the V–O distances in the direction normal to the tetragonal $`c`$ axis are slightly greater than the V–O distances in the plane parallel to the $`c`$ axis (Fig. 1 and table). In the same plane, the O-V-O angles are 84.2 and 95.8, while the other O-V-O angles are equal to 90. The octahedra surrounding the vanadium atoms in the vertices and in the center of the unit cell are rotated by 90 about the $`c`$ axis. In what follows, we will present the results for each vanadium atom in the local coordinate system, in which the $`z`$ axis is directed toward one of the most remote oxygen atoms (apical atom) in the octahedra. The direction of the chain of vanadium atoms along the $`c`$ axis is the bisector of the angle which is made by the $`x`$ and $`y`$ axes of the local coordinate system (see Fig. 1). The Euler angles used for passage from the crystallographic coordinate system to the local one for the vanadium atom at the position $`(0;0;0)`$ are the set $`(\frac{\pi }{4};\frac{\pi }{2};\frac{\pi }{4})`$.

Let us clarify the terms that will be used in the interpretation of the results. By occupancy of the $`i`$th orbital, we mean the integral $`N_i=_{\mathrm{}}^{\epsilon _F}n_i(\epsilon )𝑑\epsilon `$ where $`n_i(\epsilon )`$ is the corresponding partial density of states, and $`\epsilon _F`$ is the Fermi energy. By the center of gravity of the $`i`$th band, we mean the ratio $`\epsilon _i^{cg}<\epsilon _i>=_{\epsilon _1}^{\epsilon _2}\epsilon n_i(\epsilon )𝑑\epsilon \mathrm{}_{\epsilon _1}^{\epsilon _2}n_i(\epsilon )𝑑\epsilon `$, where $`\epsilon _1`$ and $`\epsilon _2`$ are the boundaries of the energy interval under consideration. By the dispersion of the $`i`$th band, the expression $`\sigma _i=\sqrt{<\epsilon _i^2><\epsilon _i>^2}`$ is meant. Because of the distortion of the oxygen octahedra, the $`t_{2g}`$ orbitals of the vanadium atom become nondegenerate. The $`xy`$, $`yzzx`$, and $`yz+zx`$ wave functions, where $`x`$, $`y`$, and $`z`$ represent the basis of the local system of coordinates, will be the natural basis for the $`t_{2g}`$ orbitals.

The results of the nonmagnetic LDA calculation are shown in Fig. 2. Our LDA calculations show: (1) owing to the elongation of the oxygen octahedra along the local $`z`$ axis, the $`yzzx`$ orbital is most populated; (2) the center of gravity of the $`yzzx`$ band lies most deeply in the energy range from –8 to +6 eV; (3) in the energy interval from –1.5 to +1.8 eV, the dispersion of the $`yzzx`$ band is approximately one and half times greater than that for the $`xy`$ and $`yz+zx`$ bands.

We also carried out LSDA+U calculations for the $`R`$ phase of VO2 for the ferromagnetic and antiferromagnetic types of ordering of magnetic moments of vanadium ions in the chains located along the tetragonal $`c`$ axis. In the first case, the half-metallic ferromagnetic state is obtained with the spin magnetic moment of the $`d`$ shell of vanadium equal to $`\mu `$=0.99 $`\mu _B`$. In the second case the antiferromagnetic state was found to be insulating with an energy gap of 0.38 eV and $`\mu `$=0.90 $`\mu _B`$. The second solution was lower than the first one in the total energy. For both solutions the sole $`d`$ electron of the V4+ ion was localized in the $`yzzx`$ orbital (Fig. 3). This naturally follows from the above results ((1) and (2)) of the LDA calculations: within the LSDA+U approach, the orbital that already was most populated and whose center of gravity was already the lowest among all the $`t_{2g}`$ orbitals is occupied. The third result (the maximum dispersion of the $`yzzx`$ band) has preserved the ferromagnetic state as the metallic one even within the LSDA+U calculation and led to the appearance of the antiferromagnetic insulating state with a small energy gap333For $`U3.0`$ eV, the antiferromagnetic state of the $`R`$ phase in the LSDA+U calculation is metallic. See also ..

The fact that the LSDA+U calculations predict the antiferromagnetic insulating state for the $`R`$ phase of VO2 instead of the metallic one reflects the known tendency of the LSDA+U method to overestimate the electron localization as a result of consideration of the on-site spin- and orbit-dependent Coulomb repulsion in terms of the mean-field theory. At the same time, the LSDA+U approach gives an accurate description of the orbital nature of the localized electrons444This is shown in the series of our works devoted to the investigation of orbital filling in CrO2 Korotin98  KCuF3 perovskites lda+u\_modern , PrMnO3 Anisimov97 , layered vanadates of the CaVnO2n+1-type Korotin99 , etc.. Our calculations of the electron structure of VO2 in the $`R`$ phase predict localization of the $`d`$ electron of the V4+ ion on the $`yzzx`$ orbital. As will be seen below, this result is a key one for the description of the metal-insulator transition in VO2.

Analysis of the partial densities of the $`t_{2g}`$ states of vanadium, obtained in the nonmagnetic LDA calculation for the $`M_1`$ phase and shown in Fig. 4, indicates a different sequence of filling orbitals, as compared to the $`R`$ phase. The $`M_1`$ phase (the space group $`P2_1/c`$) is characterized by a pairing of the vanadium atoms along the $`[0.842;0;0.539]`$ vector in the crystallographic coordinate system: there are short and long vanadium-vanadium bonds. Moreover, each pair of vanadium atoms is inclined relative to this vector in the plane with the normal $`[0.381;0.708;0.595]`$ for one chain of vanadium atoms and to the plane with the normal $`[0.381;0.708;0.595]`$ for the neighboring chain. The difference in the oxygen surroundings of the vanadium atoms is not only in the variation of the O-V-O angles, but also in that the V-O distance to the apical oxygen atoms in the $`M_1`$ phase became smaller than to the in-plane oxygens (see table). We define the local system of coordinates for the $`M_1`$ phase in the following way: the $`z`$ axis is perpendicular to the plane of the vanadium atoms that belong to the same chain, and the $`x`$ and $`y`$ axes are deflected by an angle of 45 from the direction of the chain (Fig. 5). In other words, the local system of coordinates for the $`M_1`$ phase is chosen similar to that for the $`R`$ phase. Then, for the vanadium atom in the $`(0.259;0.025;0.136)`$ position, the Euler angles for passing from the crystallographic system of coordinates to the local one will be $`(0.658\pi ;0.297\pi ;0.984\pi )`$.

Comparing the partial densities of the $`t_{2g}`$ states of vanadium for the $`R`$ and $`M_1`$ phases (see Figs. 2 and 4), note a substantial difference in the density of states for the $`xy`$ orbital. Owing to dimenzation of the vanadium atoms, the corresponding band for the $`M_1`$ phase is split into bonding and antibonding subbands and, which is more important, the filling of the $`xy`$ orbital becomes maximum between the $`t_{2g}`$ orbitals. The nonmagnetic LDA calculation does not reproduce the insulating nature of the energy spectrum for the $`M_1`$ phase of VO2. Yet, it is clear that the allowance for correlations in calculations will not change this key result, i.e., the preferential filling of the orbitals of the $`xy`$ symmetry.

The conclusion concerning filling of the $`3d^1`$ $`xy`$ states of the $`M_1`$ phase is supported by two factors. First, the distortions of the oxygen octahedra around the vanadium atom occur in such a way that the maximum V-O distances are observed in the $`xy`$ plane in the local system of coordinates (see table), which, in turn, lowers the energy of the $`xy`$ orbital. Second, we performed the LSDA+U calculations for the $`M_1`$ structure to determine which of the orbitals will be filled by the localized electron555In calculating the $`M_1`$ and $`M_2`$ phases of VO2, it is incorrect to substantiate conclusions by comparing the centers of gravity of orbitals and the dispersions of the corresponding bands obtained in nonmagnetic LDA calculations in view of the lower symmetry of these phases and substantial hybridization of the states under investigation.. Note that the LSDA+U calculation predicts for the $`M_1`$ phase the antiferromagnetic ground state with a gap equal to 0.55 eV and the spin magnetic moment of the $`d`$ shell of vanadium $`\mu `$=0.81 $`\mu _B`$ instead of the nonmagnetic insulating state with a gap of 0.2-0.7 eV observed experimentally . Quantum corrections, probably, could suppress the long-range magnetic order obtained in the LSDA+U calculation, and the calculated value of the gap is within the limits of the experimental one. Yet, turning to the discussion of the orbital nature of the localized $`d`$ electron, one can see from Fig. 5 that the $`xy`$ orbital became localized. Both factors permit us to conclude that upon transition of VO2 from the $`R`$ to the $`M_1`$ phase, along with a change in the ratio of the distances from the vanadium atom to the in-plane oxygen atom and to the apical oxygen atom, an important transformation of orbital symmetry of the localized $`3d^1`$ electron of the V4+ ion occurs, namely, from the $`yzzx`$ to the $`xy`$.

We believe that the Peierls mechanism is not responsible for the formation of the insulating state of the $`M_1`$ phase. Even the LDA results show that the most filled orbitals in both cases are different: the $`xy`$ orbital for the $`M_1`$ phase and the $`yzzx`$ orbital for the $`R`$ phase. It is known (for example, from the theoretical investigations of CrO2 Korotin98  which also has a crystal structure of the rutile type) that the $`yzzx`$ band has substantial dispersion and is strongly hybridized with the O$`2p`$ states, forming the $`\pi `$ bond with them. Therefore, it is weakly localized even in the presence of strong correlations and the energy spectrum may remain metallic in the case of the preferential filling of this band. At the same time, the $`xy`$ band is narrower than the $`yzzx`$ one and more sensitive to correlations. This results in localization of electrons on the $`xy`$ orbital, its complete filling, and the appearance of a gap in the energy spectrum. It is what we obtained in our LSDA+U calculations. Thus, we can conclude that it is the Mott-Hubbard mechanism that is responsible for the formation of the energy gap in VO2. The Peierls’s mechanism can be used only for explanation of the insulating state of the $`M_1`$ phase, but it is completely unacceptable for the $`M_2`$ phase, in which both dimerized and undimerized chains of vanadium atoms exist simultaneously. Taking into account which orbitals are filled by the $`d`$ electron in each particular case and which are the properties of these orbitals, the Mott-Hubbard mechanism can be applied for the description of both metallic and insulating states of all crystal phases of VO2.

The calculations of the electronic structure of the $`M_2`$ phase (space group $`C2/m`$) fully confirm our assumption about the mechanism of formation of energy bands in VO2. Both dimerized chains of vanadium atoms (similar to the chains in the $`M_1`$ phase) and the undimerized ones (as in the $`R`$ phase) exist in the crystal structure of the $`M_2`$ phase. As in the $`M_1`$ phase, but contrary to the $`R`$ phase, the V-O distances to the apical oxygen atoms in the oxygen octahedra which surround the vanadium atoms in both types of chains are smaller than to the in-plane oxygens. The Euler angles for the passage to the local system of coordinates for the vanadium atoms in the dimerized and undimerized chains (Fig. 6) are given by the sets of $`(\pi ;\frac{\pi }{4};\frac{\pi }{4})`$ and $`(0;\frac{\pi }{4};\frac{\pi }{4})`$.

The ”nonmagnetic” calculations in the local-density approximation give the metallic ground state, which contradicts the experiment. Owing to a substantial distortion of the crystal structure and, correspondingly, complicated hybridization of the $`d`$ states of vanadium with each other, it is impossible here to consistently separate the partial densities of the $`t_{2g}`$ states in the cubic harmonics, which we had done, for example, for the $`R`$ phase. The LSDA+U calculation is the sole possibility of determining which localized $`t_{2g}`$ orbital will be filled.

The results of such a calculation are shown in Fig. 6. They demonstrate the occupied orbitals of vanadium that in the $`M_2`$ phase are the $`xy`$ orbitals both in the dimerized and undimerized chains. According to calculations, in the case of antiferromagnetic ordering the spin magnetic moment of the $`d`$ shell of vanadium that belongs to the undimerized chain is equal to $`\mu `$ = 0.89 $`\mu _B`$ and the arising energy gap is 0.93 eV. We also calculated the exchange-correlation parameter $`J`$ of the Heisenberg model for the vanadium atoms in the undimerized chain (the scheme of calculation within the LSDA+U method is described in lda+u\_modern . Its value was found to be 205 K and the sign corresponds to the antiferromagnetic exchange. The value obtained is close to the result of Pouget74  where, from an analysis of nuclear magnetic resonance experiments, it is shown that the V4+ ions in the undimerized chains behave as Heisenberg chains with spin $`S=1/2`$ and antiferromagnetic exchange J$``$300 K.

Thus, the principal difference between the rutile $`R`$ phase and the monoclinic $`M_1`$ and $`M_2`$ phases is which of the localized $`t_{2g}`$ orbitals is filled by the sole $`3d`$ electron of the V4+ ion: $`yzzx`$ or $`xy`$. The choice of the filled orbital is determined by the local oxygen surroundings of the vanadium atoms. Since these bands have different properties relative to localization (or dispersion), the correlation effects variously influence the energy spectrum (metal or insulator) depending on which band is filled. It is correlations (the Mott-Hubbard mechanism) that are responsible for the insulating properties of the $`M_1`$ and $`M_2`$ phases of VO2. Correlations are also present in the metallic $`R`$ phase. Owing to the localization of the $`d`$ electron in the $`yzzx`$ orbital, they do not lead to the appearance of a gap in the band spectrum.

This work was supported by the Russian Foundation for Basic Research, project no. 01-02-17063, and by NWO (grant no. 047-008-012).


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# References

McGILL-03-01

CERN-TH/2003-004

Real-time D-brane condensation

James M. Cline<sup>∗,†</sup> and Hassan Firouzjahi

Theory Division, CERN, CH-1211, Geneva 23, Switzerland

Physics Department, McGill University, Montréal, Québec, Canada H3A 2T8

## Abstract

Unstable D-branes or brane-antibrane systems can decay to lower-dimensional branes. In the effective field theory description, the final state branes are defects in the tachyon field which describes the initial instability. We study the dynamical formation of codimension one defects (kinks) using Sen’s ansatz for the tachyon Lagrangian. It is shown that the slope of the kink diverges within a finite amount of time after the tachyon starts to roll. We discuss the relevance for reheating after brane-antibrane inflation.

1. Introduction. In the last few years, significant progress has been made in understanding the nature of transitions in unstable systems of D-branes . Most of the work has been motivated by formal considerations, but there is also an important application, namely inflation from brane-antibrane collisions . This is an appealing application of genuine string theoretic constructions to cosmology, but it may have problems with reheating . It seems likely that the energy density liberated from the brane collisions is efficiently converted into closed string states (ultimately gravitons) , and not necessarily into visible radiation. To quantitatively address this potential problem, one should consider how the evolving tachyon condensate couples to photons, which being an open string excitation should reside on some stable brane remaining in the final state.

One way in which branes could be created in the collision is through the Kibble mechanism ; the tachyon field forms topological defects, which are known to be a consistent description of branes whose dimension is lower than that of the original branes . For example, a brane-antibrane system has a complex tachyon field, leading to vortices which represent codimension-two branes. On the other hand an unstable brane has a real tachyon field, which can form kinks in some direction, representing codimension one branes. For simplicity we are going to study the latter situation in this letter. It should be noted however that this process could also originate from a brane-antibrane collision, in which one component of the complex tachyon first undergoes condensation to form unstable codimension-one kinks, followed by the second, orthogonal component; the intersection of these two kinks is the vortex. Our simplified situation describes the second step in this process.

The static properties of tachyon defects have been well-studied in the literature; the fact that their tensions match the known ones of D-branes is part of the evidence that they are D-branes . In addition, excitations around these defects have been shown to reproduce the excited states of strings in the case of $`p`$-adic strings, where such calculations are tractable . However, not much is known about the dynamics of defect formation; precisely how do they form in space and time, starting from an unstable configuration? These details will be important for making a quantitative calculation of reheating on the branes which form (one of which is presumed to contain the standard model). We may then hope to settle the question of whether such a brane universe will be completely dominated by gravitational radiation at the end of inflation.

In the present work, we do not attempt to improve on the reheating computation, contenting ourselves with determining the tachyon profile $`T(t,x)`$ as a function of time and the extra dimension which is transverse to the kink. We will show that Sen’s version of the effective action for the tachyon leads to a somewhat surprising result: the slope of the kink diverges in a finite time after the brane collision. We show that this is related to the observation that caustics can also form in this situation. We conclude by speculating that both this problem and that of the caustics is an artifact of ignoring higher derivative corrections to the tachyon action.

2. Action and equations of motion. Sen has proposed a simple form for the tachyon action which captures the essential qualitative features of exact computations from boundary string field theory (BSFT), and which quantitatively agrees with the exact result in certain limits . It has the form

$$=𝒯V(T)\sqrt{det(g_{\mu \nu }_\mu T_\nu T)}$$
(1)
where $`𝒯`$ is the tension of the original nonBPS brane, and the potential is $`V(T)=e^{|T|^2/a^2}`$ for the superstring. $`T`$ has dimensions of length and $`a`$ is of order the string length scale. Evaluating the determinant, and assuming $`T`$ varies in only one spatial dimension $`x`$, which we shall refer to as the bulk, the action becomes

$$=𝒯V(T)\sqrt{1\dot{T}^2+T^2}$$
(2)
Let us compare this with the exact result from BSFT :

$$=𝒯e^{T^2/a^2}F[(_\mu T)^2]$$
(3)
where

$$F(x)=\frac{4^xx\mathrm{\Gamma }(x)^2}{2\mathrm{\Gamma }(2x)},$$
(4)
Although this looks very different from (2), it has some essential similarities. For example both $`F(x)`$ and $`\sqrt{1+x}`$ approach $`\sqrt{x}`$ in the limit of large $`x`$, appropriate for describing the static kink solution, which has the property that $`T^{}\mathrm{}`$. Moreover, both functions have first derivatives which diverge as $`x1`$, which puts a limit on how fast the field can roll for homogeneous configurations: $`\dot{T}\pm 1`$. (It turns out that the zeroes of $`F(x)`$ and $`\sqrt{1+x}`$ do not have special significance, so it is not important that they do not coincide.) We will work with Sen’s form of the action since it captures the distinctive behavior of the exact one, but is much simpler to work with. We checked certain of the following numerical results also using the BSFT action to be sure that no significant differences arose.

The equation of motion which follows from (3) is

$$\ddot{T}=\frac{2a^2T(1\dot{T}^2+T^2)+(1\dot{T}^2)T^{\prime \prime }+2\dot{T}T^{}\dot{T}^{}}{\left(1+T^2\right)}$$
(5)
In the homogeneous case, this simplifies to $`\ddot{T}=2a^2T(1\dot{T}^2)`$, which shows the limiting velocity $`\dot{T}1`$. The asymptotic form of the solution is

$$TT_i+t\frac{\sqrt{2\pi }a}{8}\mathrm{erf}(\frac{\sqrt{2}t}{a})$$
(6)
at large times.

3. Dynamical solutions. For nonhomogeneous tachyon configurations in which $`T`$ has reached large values $`Ta`$, analytic approximations to the solution have been developed in reference . However in the present study we are interested in formation of kinks, near which $`T`$ remains zero. Before looking for analytic approximations, let us consider numerical evolution of the equation of motion (5). We assume the extra dimension is compactified on a circle of circumference $`2L`$, and approximate it by $`N`$ discretize points. We put periodicd boundary conditions on $`T`$, and replace spatial derivatives in eq. (5) by finite differences. This results in a set of $`N`$ coupled ordinary differential equations which can be solved numerically.

The initial condition is taken to be $`T(0,x)=ϵ\mathrm{cos}(\pi x/L)`$ where $`ϵa`$. This is an idealization of random initial conditions where $`T(0,x)`$ happened to cross zero at two locations in the compact bulk. Fig. 1 shows the how the spatial profiles evolve in time.

Figure 1. Sequence of spatial tachyon profiles $`T(x)`$ for a series of increasing times, showing formation of a kink-antikink pair.

A few features of the above solutions are noteworthy. At any position $`x`$ apart from the kink locations, $`T(t,x)`$ approaches the behavior (6), where $`T_0=T_0(x)`$. This is demonstrated in Fig. 2, which plots $`\dot{T}(x)`$ for a sequence of increasing times. It is clear that $`|\dot{T}|1`$ at any $`x`$, though the approach to the asymptotic value takes longer for points closer to the kink locations. Secondly, the slope of the kink becomes quite steep on a short time scale. In fact, the code crashes at a certain finite time because the slope becomes singular.

Figure 2. Sequence of spatial tachyon velocity profiles $`\dot{T}(x)`$ for a series of increasing times, showing that $`|\dot{T}|1`$ in the bulk.

One might wonder if numerical error is the reason that the evolution cannot be followed past a certain time. However this seems not to be the case. Using finer lattices and time steps did not help the problem. Neither did higher order differencing schemes for discretizing the spatial derivatives. It is interesting to see in detail why the numerical evolution fails beyond the critical time. To show this, consider $`T(t,x_i)`$ at the lattice sites $`x_i`$ which are in the vicinity of one of the kinks. The behavior of the quantity $`1\dot{T}^2+T^2`$ which appears in the tachyon action is shown in Fig. 3. The curious feature is that at the lattice sites neighboring the position of the kink (on either side), $`1\dot{T}^2+T^2`$ starts plunging toward negative values after a certain time. Such values are unphysical since the square root of $`1\dot{T}^2+T^2`$ appears in the action, and this is what causes the numerical evolution to crash. Again, one might suspect some sort of numerical problem, but this behavior proved to be completely insensitive to all manner of modifications to the program which were tried. We will give some analytical arguments for why this pathological end to the evolution is in fact inherent in the equations of motion, rather than a fluke of the numerics.

Figure 3. The quantity $`1\dot{T}^2+T^2`$ as a function of time in units of $`a`$, for several lattice sites in the vicinity of a kink. The rapid descent of the curve for the nearest neighbor to the kink center signals a pathology in the time evolution.

4. Analytic approach. To analytically study the dynamics of $`T(t,x)`$ close to the kink, we can use the fact that it is odd in $`x`$ and write the ansatz

$$T(t,x)q(t)x+p(t)x^3+r(t)x^5+\mathrm{}$$
(7)
Substituting this into the equation of motion and ignoring the terms which are subleading in $`x`$ gives

$$\ddot{q}=\frac{2}{a^2}q+\frac{2q\dot{q}^2+6p}{1+q^2}$$
(8)
This cannot be solved for $`q`$ since it depends on $`p`$, whose solution depends on $`r`$, etc., but let us suppose that $`p`$ is initially zero and can thus be ignored at least for early times. The solution has two regimes. At early times, before $`\dot{q}`$ has become large, the second term is negligible and therefore

$$q(t)q_+e^{\sqrt{2}t/a}+q_{}e^{\sqrt{2}t/a}$$
(9)
However $`\dot{q}`$ quickly grows, so for $`ta`$ it will no longer be consistent to ignore the second term in (8). One can show that the solution in the regime where the second term dominates has the behavior

$$q\frac{c}{tt_0}$$
(10)
This behavior is borne out by the numerical solutions, as shown in Fig. 4, which plots $`\mathrm{ln}(T(t,x_i)/x_i)q(t)`$ versus $`t`$ for the lattice points closest to the kink. At early times the kink formation starts very slowly (both terms in (9) are important), while the intermediate straight-line behavior confirms (9) when the positive exponential dominates. After a time interval of approximately $`2a`$ from the start of the linear region, the curves start to diverge from each other, showing that $`T`$ is no longer just linear in $`x`$ over the range of $`x_i`$ given. But the topmost curve is given by the site $`x_1`$ which is the nearest neighbor to the kink, so this gives the best approximation to the linear term in (7), and we see that it begins to rise faster than exponentially with time, in qualitative agreement with (10).

Figure 4. $`\mathrm{ln}(T(t,x_i)/x_i)`$, which should approximate $`q(t)`$, as a function of time (in units of $`a`$), for several lattice sites in the vicinity of a kink. Inset: close-up of the large $`t`$ region.

5. Hamilton-Jacobi method. The preceding argument is not conclusive because we have ignored the undetermined function $`p(t)`$, which could conceivably soften the behavior of $`q(t)`$. Therefore we give an additional argument which bolsters the conclusion that the slope of the kink diverges in a finite time. We use the formalism of , in which Hamilton-Jacobi equations were used to demonstrate the formation of caustics in the tachyon profile when the initial conditions were inhomogeneous. At first sight their formalism appears to be inapplicable to the study of kinks because it is the leading term in an asymptotic expansion in powers of $`e^{T^2/a^2}`$, which is not small very near the kink.

However, we have seen that no matter how close a given position $`x_i`$ may be to the kink, if we simply wait long enough, the value of $`T(t,x_i)`$ will become sufficiently large that we can expand in $`e^{T^2/a^2}`$. Suppose we carry out this procedure for two points $`x_i`$ and $`x_i`$ which bracket a kink at $`x=0`$; we can then deduce the behavior at the kink by interpolation. An interesting aspect of the Hamilton-Jacobi method is that rather than determining $`T(t,x_i)`$ for later times, it instead yields $`T(t,x_c[t,x_i])`$ where $`x_c[t,x_i]`$ is a characteristic curve that depends on which initial value $`x_i`$ was chosen. We will show that $`x_c[t,x_i]`$ actually crosses $`x=0`$ from the right for positive $`x_i`$, with a nonzero value for $`T`$ at this event. Therefore the tachyon becomes multivalued, since $`T=0`$ at the origin by construction. Its slope must diverge at this moment.

To see this, let us consider some $`x_i`$ close to the kink, but starting at a late enough time $`t_i0`$ that $`T(t_i,x_i)T_ia`$. The characteristic curve associated with this event is

$$x_c[t,x_i]=x_i\frac{T_i^{}t}{\sqrt{1+T_i^2}}$$
(11)
where $`T_i^{}=T^{}(t_i,x_i)`$, and the solution for $`T`$ along this curve is

$$T(t,x_c[t,x_i])=T_i+\frac{t}{\sqrt{1+T_i^2}}$$
(12)
Clearly, as long as $`T_i^{}0`$ which will be true sufficiently close to the kink, $`x_c`$ will cross $`x=0`$ in a finite time, $`t=x_i\sqrt{1+T_i^2}/T_i^{}`$, and $`T`$ will be nonzero. The procedure is illustrated in Fig. 5

Figure 5. Schematic representation of the temporal evolution of tachyon spatial profiles in the Hamilton-Jacobi method; the point on the curve at $`x_i`$ evolves toward the $`T`$ axis as shown.

6. Discussion. In this letter we have quantified the time-dependence of tachyon defect formation, hence formation of a D-brane, in the decay of an unstable nonBPS brane to a stable one. Numerical and analytic methods indicate that the profile of the kink becomes infinitely steep in a finite amount of time of order the string scale, bringing an end to our ability to follow the evolution. Notice that $`T`$ should continue to roll toward $`\mathrm{}`$ in the bulk at large times. This situation is reminiscent of the problem of caustic formation, where the appearance of cusps also creates an obstacle to evolving the fields further in time.

In the case of caustics, the second derivative $`T^{\prime \prime }`$ ceases to exist at some point. It is tempting to speculate that this problem is an artifact of the approximations which led to the action (3). The BSFT result is only exact for tachyon configurations with vanishing spatial derivatives higher than first order. There are corrections of order $`T^{\prime \prime 2}`$ which must exist, but are difficult to compute in BSFT. The worldsheet partition function which must be evaluated to find the effective action is no longer Gaussian when $`T^{\prime \prime }0`$, so such corrections would have to be computed perturbatively. So far such calculations have not been done, so we are not able to test the conjecture that the new terms cure the caustic problem. If they do, it also seems likely that they would ameliorate the problems of kink formation. A fully string theoretic calculation might be needed to settle the issue.

For the problem of reheating, the divergence of the slope of the kink is not necessarily a serious obstacle to doing computations; if most of the production of gauge bosons on the final brane takes place before the singularity occurs, then it is not so important. Intuitively we might guess that the rapid increase of the kink slope will decrease the efficiency of reheating however. The reason is that the bulk motion of the tachyon fluid should not be influenced much by the presence of the defect if the latter is highly localized. Therefore we might expect that most of the energy in the tachyon condensate will be released into gravitons, just as if the final state branes were not present. This could be an argument for alternative scenarios of brane-antibrane inflation, such as branes at angles, where the final state brane has the same dimensionality as the colliding ones .

We thank D. Chung, L. Kofman, S. Minwalla, A. Sen and G. Shiu for helpful discussions.

Note Added: After this work was completed, we became aware of , which found the formation of a singularity in the energy density of the tachyon configuration at a finite time. Since this was an exact string theoretic calculation, it means that the effect we found is likely to be real and not an artifact of truncating the expansion in derivatives of the fields, as suggested above. It was suggested in  that the origin of the singularity is the formation of a delta function source of brane tension whose presence cannot easily be inferred from the evolution of the field equations alone. We thank A. Sen for these observations.