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# 1 Introduction

## 1 Introduction

The renormalization of quantum gravity and in particular the calculation of the one-loop divergences for quantum General Relativity is considered as a problem of special interest. The non-renormalizability of quantum gravity has been established after the pioneer one-loop calculation by t’Hooft and Veltman  and Deser and van Nieuwenhuizen , who derived the divergences for pure gravity and also for the gravity coupled to scalar, vector and spinor fields. In both  and  the background field method has been used such that the splitting of the metric was performed according to $`g_{\mu \nu }g_{\mu \nu }+h_{\mu \nu }`$.

Later, the derivations of the one-loop divergences have been carried out many times, using different parametrizations of quantum metric and non-minimal gauge fixing conditions. The calculations were also done for gravity coupled to various kinds of matter fields. One can mention: the first calculation for the pure gravity in a non-minimal gauge ; the calculations using plane Feynman diagrams with various parametrizations of the quantum metric ; in  the result identical to the one of  has been achieved using local momentum representation technique; the calculation for gravity coupled to Majorana spinor using the (slightly modified) Schwinger-DeWitt technique ; the calculations in the first order formalism (with affine connection independent on the metric) using plane Feynman diagrams  and background field method and Schwinger-DeWitt technique . Ref.  contains also the one-loop result for the $`g^{\mu \nu }g^{\mu \nu }+h^{\mu \nu }`$ parametrization, different from the one of . The generalized Schwinger-DeWitt technique has been applied in  to confirm the gauge fixing dependence found in . The calculation for gravity with cosmological constant has been done in  and for the Einstein-Cartan theory with external spinor current in . Recently, the one-loop calculations for the pure gravity has been performed in  where the parametrizations like $`g_{\mu \nu }g_{\mu \nu }+(g)^rh_{\mu \nu }`$ have been applied. The parametrizations of  are more general than the ones used in both  and , so that  reproduces both results in the limiting cases.

The interest to the gauge fixing dependence of the in quantum gravity has been revealed in the last years, when some more complicated linear gauges have been studied  (one can consult this paper for the list of references concerning the problem of gauge dependence in quantum field theory and quantum gravity). The purpose of the present letter is to report about the calculation of the one-loop divergences in quantum gravity, in some new parametrization which is different from those which have been used before. This parametrization is based on the separation of the conformal factor from the metric and is related to the well known conformal structure of gravity (see, for example, ). In part, our parametrization resembles the one which has been applied in  for the derivation of the divergences in $`\mathrm{\hspace{0.17em}2}+ϵ`$ space-time dimensions. As usual, there is the possibility to conduct an efficient auto-verification of the result, using the on shell gauge fixing independence. One has to notice that the study of conformal gauge in four dimensions has some special importance, since its use permits partial verification of the gauge fixing procedure $`h_\mu ^\mu =0`$, which is usually applied in conformal quantum gravity . It is worth to notice that the divergences for the Weyl gravity calculated in  and  differ unlike one uses the so-called conformal regularization introduced in . The result of our calculation, which is intended to check the applicability of the conformal gauge $`h_\mu ^\mu =0`$, can be relevant in the general context of conformal quantum gravity theories in four dimensions.

The present letter is organized as follows. In the next section we present the details of the one-loop calculations. The analysis of the results, including the on-shell gauge fixing independence is performed in section 3, and in the last section we draw our conclusions.

## 2 One-loop calculation in a conformal gauge

Our starting point is the gravity action with the cosmological constant

$`S={\displaystyle \frac{1}{\kappa ^2}}{\displaystyle d^4x\sqrt{g}(R+2\mathrm{\Lambda })},`$ (1)
In order to illustrate how the degeneracy related to the conformal symmetry appears, let us briefly repeat the consideration of .

Performing conformal transformation $`g_{\mu \nu }\widehat{g}_{\mu \nu }=g_{\mu \nu }e^{2\sigma (x)}`$, one meets relations between geometric quantities of the original and transformed metrics:

$`\sqrt{\widehat{g}}=\sqrt{g}e^{4\sigma },\widehat{R}=e^{2\sigma }\left[R6\mathrm{}\sigma 6(\sigma )^2\right].`$ (2)
Substituting (2) into (1), after integration by parts, we arrive at:

$`S={\displaystyle d^4x\sqrt{g}\left\{\frac{6}{\kappa ^2}e^{2\sigma }(\sigma )^2+\frac{1}{\kappa ^2}e^{2\sigma }R+\frac{2}{\kappa ^2}\mathrm{\Lambda }e^{4\sigma }\right\}},`$ (3)
where $`(\sigma )^2=g^{\mu \nu }_\mu \sigma _\nu \sigma `$. If one denotes

$`\phi =\sqrt{12/\kappa ^2}e^\sigma ,`$ (4)
the action (1) becomes

$`S={\displaystyle d^4x\sqrt{g}\left\{\frac{1}{2}(\phi )^2+\frac{1}{12}R\phi ^2+\frac{\kappa ^2}{72}\mathrm{\Lambda }\phi ^4\right\}},`$ (5)
that is the action of conformal metric-scalar theory. This theory is conformally equivalent to General Relativity with cosmological constant. Contrary to General Relativity, the theory (5) possesses extra local conformal symmetry, for it is invariant under the transformation

$`g_{\mu \nu }^{}=g_{\mu \nu }e^{2\rho (x)},\phi ^{}=\phi e^{\rho (x)}.`$ (6)
This symmetry compensates an extra (with respect to (1)) scalar degree of freedom.

Let us now discuss the relation between two theories on quantum level. In case of renormalizable field theory the difference between two conformally equivalent theories appears on quantum level because of conformal anomaly. For quantum gravity one can not go so far because both theories are non-renormalizable and therefore anomaly is ambiguous 444For instance, the divergences of (1) vanish for the special gauge fixing, and then anomaly vanishes.. At the same time, we can investigate the difference in quantization of two theories and the resulting difference in divergences. One has to notice that, despite the derivation of divergences in the theory (5) is possible using the techniques developed in  and , such a calculation would be quite difficult. Technically it is much more cumbersome than similar derivation for the non-minimal, non-conformal metric-scalar theory . In this paper we do not try to perform this calculation directly, but instead consider the derivation of the one-loop divergences in the theory (1) using special conformal parametrization.

Since the theory (1) is diffeomorphism invariant, it should be quantized as a gauge theory. On the other hand, the theory (5) has an extra conformal symmetry, and thus its quantization requires an extra gauge fixing which is called to remove corresponding degeneracy. As we shall see later, this is also true for the quantization of (1) in conformal variables.

In the framework of the background field method, let us consider the following shift of the metric

$`g_{\mu \nu }g_{\mu \nu }^{}=e^{2\sigma }[g_{\mu \nu }+h_{\mu \nu }],`$ (7)
where $`h_{\mu \nu }`$ and $`\sigma `$ are quantum fields and $`g_{\mu \nu }`$ is the background metric. All raising and lowering of indices is done through $`g_{\mu \nu }`$. The parametrization (7) resembles the conformal transformation which led to the conformal form of the action (3). Then one can expect to meet an additional degeneracy for the quantum field, related to the conformal symmetry.

For the one-loop divergences, one needs only the bilinear, in the quantum fields $`h^{\mu \nu }`$ and $`\sigma `$, part of the action. This part can be presented in the symbolic form:

$`S^{(2)}={\displaystyle d^4x\sqrt{g}\left(\begin{array}{cc}h^{\mu \nu }& \sigma \end{array}\right)\widehat{H}\left(\begin{array}{c}h^{\alpha \beta }\\ \sigma \end{array}\right)}.`$ (11)
Now, one has to introduce the gauge fixing for the diffeomorphism. We choose the gauge fixing term in the form

$`S_{GF}={\displaystyle \frac{1}{\alpha }}{\displaystyle d^4x\sqrt{g}\chi _\mu \chi ^\mu }`$ (12)
with

$`\chi _\mu =_\alpha h^\alpha _\mu +\beta _\mu h\gamma _\mu \sigma ,`$ (13)
where $`h=h^\mu _\mu `$ and $`\alpha `$, $`\beta ,\gamma `$ are gauge fixing parameters. It is useful to choose them in such a way that the bilinear form becomes minimal second order operator.

One can find that this can be achieved by taking $`\alpha =2`$, $`\beta =1/2`$ and $`\gamma =2`$. Then the bilinear form of the action with the gauge fixing term becomes

$$S^{(2)}+S_{GF}^{(2)}=d^4x\sqrt{g}\{h^{\mu \nu }[K_{\mu \nu ,\alpha \beta }(\mathrm{}2\mathrm{\Lambda })+M_{\mu \nu ,\alpha \beta }]h^{\alpha \beta }+$$

$`+\sigma (4\mathrm{}+2R+16\mathrm{\Lambda })\sigma +h^{\mu \nu }(g_{\mu \nu }\mathrm{}2R_{\mu \nu }+g_{\mu \nu }R+4\mathrm{\Lambda }g_{\mu \nu })\sigma \},`$ (14)
where

$`K_{\mu \nu ,\alpha \beta }={\displaystyle \frac{1}{4}}\left(\delta _{\mu \nu ,\alpha \beta }{\displaystyle \frac{1}{2}}g_{\mu \nu }g_{\alpha \beta }\right)`$ (15)
and

$$M_{\mu \nu ,\alpha \beta }=\frac{1}{4}\delta _{\mu \nu ,\alpha \beta }R+\frac{1}{8}\left(g_{\nu \alpha }R_{\mu \beta }+g_{\mu \alpha }R_{\nu \beta }+g_{\mu \beta }R_{\nu \alpha }+g_{\nu \beta }R_{\mu \alpha }\right)$$

$`{\displaystyle \frac{1}{4}}\left(g_{\alpha \beta }R_{\mu \nu }+g_{\mu \nu }R_{\alpha \beta }\right)+{\displaystyle \frac{1}{8}}\left(R_{\mu \alpha \nu \beta }+R_{\nu \alpha \mu \beta }+R_{\nu \beta \mu \alpha }+R_{\mu \beta \nu \alpha }\right)+{\displaystyle \frac{1}{8}}g_{\mu \nu }g_{\alpha \beta }R,`$ (16)
where we have used standard notation $`\delta _{\mu \nu ,\alpha \beta }=\frac{1}{2}(g_{\mu \alpha }g_{\nu \beta }+g_{\mu \beta }g_{\nu \alpha })`$.

It proves useful to separate the field $`h^{\mu \nu }`$ into the trace and the traceless part, $`h^{\mu \nu }=\overline{h}^{\mu \nu }+\frac{1}{4}g^{\mu \nu }h`$. Then the bilinear form (14) becomes

$`S^{(2)}+S_{GF}^{(2)}`$ $`=`$ $`{\displaystyle }d^4x\sqrt{g}\{\overline{h}^{\mu \nu }[{\displaystyle \frac{1}{4}}\overline{\delta }_{\mu \nu ,\alpha \beta }(\mathrm{}2\mathrm{\Lambda })+M_{\mu \nu ,\alpha \beta }]\overline{h}^{\alpha \beta }+`$ (17)
$`+`$ $`\overline{h}^{\mu \nu }\left[2R_{\mu \nu }\right]\sigma +h\left[{\displaystyle \frac{1}{16}}\mathrm{}+{\displaystyle \frac{1}{8}}\mathrm{\Lambda }\right]h+`$
$`+`$ $`h[\mathrm{}+{\displaystyle \frac{1}{2}}R+4\mathrm{\Lambda }]\sigma +\sigma (4\mathrm{}+2R+16\mathrm{\Lambda }]\sigma \}.`$
Here

$$\overline{\delta }_{\mu \nu ,\alpha \beta }=\delta _{\mu \nu ,\alpha \beta }\frac{1}{4}g_{\mu \nu }g_{\alpha \beta }$$

is the projector to the traceless states. The expression (17) exhibits the degeneracy in the mixed $`h\sigma `$ sector, and hence further calculation requires some additional restriction on the quantum fields. This degeneracy is a direct consequence of the conformal symmetry (6) and thus we have to fix this symmetry. Let us choose the conformal gauge fixing in the form $`\sigma =\lambda h`$ with $`\lambda `$ being the gauge fixing parameter. Then (17) becomes:

$`S^{(2)}+S_{GF}^{(2)}`$ $`=`$ $`{\displaystyle }d^4x\sqrt{g}\{\overline{h}^{\mu \nu }[{\displaystyle \frac{1}{4}}\overline{\delta }_{\mu \nu ,\alpha \beta }(\mathrm{}2\mathrm{\Lambda })+M_{\mu \nu ,\alpha \beta }]\overline{h}^{\alpha \beta }+`$ (18)
$`+`$ $`\overline{h}^{\mu \nu }[2\lambda R_{\mu \nu }]h+h[b_1\mathrm{}+2b_2\mathrm{\Lambda }+b_3R)h\}`$
where we introduced the notations

$`b_1={\displaystyle \frac{1}{16}}\lambda 4\lambda ^2;b_2={\displaystyle \frac{1}{16}}+2\lambda +8\lambda ^2;b_3={\displaystyle \frac{1}{2}}\lambda +2\lambda ^2.`$ (19)
The total one-loop divergences will be given by

$`\mathrm{\Gamma }_{\mathrm{div}}^{(1)}={\displaystyle \frac{i}{2}}Tr\mathrm{ln}\widehat{H}_{\mathrm{grav}}|_{\mathrm{div}}iTr\mathrm{ln}\widehat{M}|_{\mathrm{div}}`$ (20)
where the last term is the contribution from the ghost fields, and $`\widehat{H}_{\mathrm{grav}}`$ is the operator corresponding to eq. (18). The standard Schwinger-DeWitt algorithm enables one to derive

$$\frac{i}{2}Tr\mathrm{ln}\widehat{H}_{\mathrm{grav}}|_{\mathrm{div}}=\frac{1}{\epsilon }d^4x\sqrt{g}\{\frac{19}{18}R_{\rho \lambda \sigma \tau }^2+(\frac{4}{b_1}\lambda ^2\frac{55}{18})R_{\rho \lambda }^2+$$

$`({\displaystyle \frac{59}{36}}{\displaystyle \frac{\lambda ^2}{b_1}}+{\displaystyle \frac{b_3}{6b_1}}+{\displaystyle \frac{b_3^2}{2b_1^2}})R^2+({\displaystyle \frac{2b_2b_3}{b_1^2}}+{\displaystyle \frac{b_2}{3b_1}}+9)R\mathrm{\Lambda }+({\displaystyle \frac{2b_2^2}{b_1^2}}+18)\mathrm{\Lambda }^2\}`$ (21)
where $`\epsilon =(4\pi )^2(n4)`$. Also, the operator of the ghost action $`\widehat{M}`$ is

$`\widehat{M}_\mu ^\nu =\delta _\mu ^\nu \mathrm{}R_\mu ^\nu .`$ (22)
We remark that the ghost operator does not depend on the gauge transformation of the field $`\sigma `$, because at the one-loop level, in the background field method, the generator of the gauge transformations which enters into the expression for $`\widehat{M}_\mu ^\nu `$ is the one for the background (not quantum!) fields  (see also ) and in case of $`\sigma `$ this operator is zero.

Calculation of the ghost contribution yields standard result

$`iTr\mathrm{ln}\widehat{M}|_{\mathrm{div}}`$ $`=`$ $`{\displaystyle \frac{1}{\epsilon }}{\displaystyle d^4x\sqrt{g}\left\{\frac{11}{90}E+\frac{7}{15}R_{\mu \nu }^2+\frac{17}{30}R^2\right\}},`$ (23)
where $`E=R_{\mu \nu \alpha \beta }^24R_{\mu \nu }^2+R^2`$. Finally, one arrives at the following one-loop divergences:

$`\mathrm{\Gamma }_{\mathrm{div}}^{(1)}={\displaystyle \frac{1}{\epsilon }}{\displaystyle d^4x\sqrt{g}\left\{p_1(\lambda )E+p_2(\lambda )C^2+p_3(\lambda )R^2+p_4(\lambda )R\mathrm{\Lambda }+p_5(\lambda )\mathrm{\Lambda }^2\right\}}`$ (24)
where $`C^2`$ is the square of the Weyl tensor $`C^2=E+2(R_{\mu \nu }^2\frac{1}{3}R^2)`$ and

$`p_1(\lambda )`$ $`=`$ $`{\displaystyle \frac{1}{180}}{\displaystyle \frac{149+2384\lambda +15296\lambda ^2}{(1+8\lambda )^2}},`$
$`p_2(\lambda )`$ $`=`$ $`{\displaystyle \frac{1}{20}}{\displaystyle \frac{7+112\lambda 192\lambda ^2}{(1+8\lambda )^2}},`$
$`p_3(\lambda )`$ $`=`$ $`{\displaystyle \frac{1}{12}}{\displaystyle \frac{3+80\lambda +1152\lambda ^2+6144\lambda ^3+10240\lambda ^4}{(1+8\lambda )^4}},`$
$`p_4(\lambda )`$ $`=`$ $`{\displaystyle \frac{2}{3}}{\displaystyle \frac{13+432\lambda +5696\lambda ^2+31744\lambda ^3+63488\lambda ^4}{(1+8\lambda )^4}}\mathrm{and}`$
$`p_5(\lambda )`$ $`=`$ $`4{\displaystyle \frac{5+176\lambda +2368\lambda ^2+13312\lambda ^3+26624\lambda ^4}{(1+8\lambda )^4}}.`$ (25)
The above expression (24), (25) contains complicated dependence on the gauge fixing parameter $`\lambda `$. Besides, the one-loop divergences may depend on others gauge fixing parameters $`\alpha ,\beta ,\gamma `$ from (13). Here we are interested only in the dependence on $`\lambda `$, and keep $`\alpha ,\beta ,\gamma `$ fixed as before.

## 3 Analysis of the results

The expression (24), (25) looks quite cumbersome and somehow chaotic because of the complicated dependence on the gauge fixing parameter $`\lambda `$. But, in fact, there are a few possibilities to check and analyze it. First of all, for the value $`\lambda =0`$, all the $`\sigma `$-field contributions drop and we arrive at the well-known result

$`\mathrm{\Gamma }_{\mathrm{div}}^{(1)}={\displaystyle \frac{2}{\epsilon }}{\displaystyle d^4x\sqrt{g}\left\{\frac{1}{120}R^2+\frac{7}{20}R_{\mu \nu }^2+\frac{53}{90}E+\frac{13}{3}R\mathrm{\Lambda }+10\mathrm{\Lambda }^2\right\}}.`$ (26)
For other values of $`\lambda `$ the divergences are different and one can check that the $`\lambda `$-dependence can not be compensated by the change of other gauge fixing parameters $`\alpha ,\beta `$ or by the change of parameter $`r`$ introduced in .

If we take a limit $`\lambda \mathrm{}`$, the result is not conformal invariant, as one could naively expect. Let us give some additional comment on this point. The above calculation can be regarded as a particular case of the much more complicated derivation of the one-loop divergences in the theory (5), which was mentioned in the Introduction. In general calculation one is supposed to shift both fields $`\phi `$ (or $`\sigma `$, this is equivalent) and $`g_{\mu \nu }`$, while in this paper we took the background scalar to be constant. Let us imagine, for a moment, that we shifted both fields

$`\sigma \chi +\sigma ,g_{\mu \nu }g_{\mu \nu }+h_{\mu \nu }.`$ (27)
As far as we believe into conformal invariance of the one-loop divergences555Some remarkable example of the opposite one can meet in the Weyl gravity, where the results of two one-loop calculations  and  coincide only after the use of the so-called conformal regularization . The lack of equivalence between the results of  and  may indicate to the similar problem., the result for conformal metric-scalar theory is

$$\mathrm{\Gamma }_{div}=\frac{1}{ϵ}d^4x\sqrt{g}\{p_1E+p_2C^2+$$

$`+p_3[R{\displaystyle \frac{3\mathrm{}\zeta }{\zeta }}+{\displaystyle \frac{3(\zeta )^2}{2\zeta ^2}}]^2+p_4\zeta [R{\displaystyle \frac{3\mathrm{}\zeta }{\zeta }}+{\displaystyle \frac{3(\zeta )^2}{2\zeta ^2}}]+p_5\zeta ^2\},`$ (28)
where $`\zeta =\zeta (\chi )`$ is some function of $`\chi `$. The procedure accepted in this paper is equivalent to taking $`\chi =const`$, and therefore (25) should be regarded as (28) with constant $`\zeta `$. Obviously, constant $`\zeta `$ does not transform and the conformal invariance is lost.

In order to verify the result of the calculation, one can use classical equations of motion $`R_{\mu \nu }=\mathrm{\Lambda }g_{\mu \nu }`$. On shell the divergences become

$`\mathrm{\Gamma }_{\mathrm{div}}^{(1)\mathrm{on}\mathrm{shell}}={\displaystyle \frac{1}{\epsilon }}{\displaystyle d^4x\sqrt{g}\left\{\frac{53}{45}E\frac{58}{5}\mathrm{\Lambda }^2\right\}},`$ (29)
independent on the gauge fixing parameter $`\lambda `$. As a consequence, the on shell renormalization group equation for the dimensionless cosmological constant $`\kappa ^2\mathrm{\Lambda }`$  is gauge fixing independent in our conformal parametrization. One has to notice that the coefficients of (29) are linear combinations of all five functions (25), and thus the complete cancellation of the $`\lambda `$-dependence, together with (26), provide a very confident verification of the result (24).

## 4 Conclusions

We have studied the equivalence between General Relativity and conformal metric-scalar theory on quantum level. The one-loop divergences were calculated for quantum gravity, for the first time this was done in the conformal parametrization for quantum metric. We have found that the dependence on the new gauge fixing parameter disappears on shell. This gives an efficient check to the whole procedure based on fixing the conformal symmetry by using the trace of quantum metric $`h=h_\mu ^\mu `$. The results of our work show that the source of the discrepancy in the results for the quantum Weyl gravity is not caused by this conformal gauge fixing. Finally, the supposition of conformal invariance of the counterterms enables one to restore the divergences for the gravity coupled to conformal scalar field (28).

Acknowledgements. I.Sh. and G.B.P. are grateful to CNPq for for permanent support and for the scholarship correspondingly. A.P.F. is grateful to DCP-CBPF for hospitality and support.


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# Optical Properties of BN in the cubic and in the layered hexagonal phases

## I Introduction

The properties of boron nitride (BN) have motivated detailed theoretical and experimental studies since a long time . Many advanced technologies rely on Boron Nitride and on materials based on it, due the wide spectrum of properties offered by its polymorphic modifications, two graphite-like and two dense ones. Boron nitride shares many of its properties, structures, processings and applications with carbon. Cubic boron nitride (also known as sphalerite boron nitride and abbreviated as Z-BN, c-BN or $`\beta `$-BN),with $`sp^3`$-hybridized B-N bonds, has the diamond crystal structures and a similar lattice constants. Its physical properties, such as extreme hardness, wide energy bandgap, low dielectric constant and high thermal conductivity, are also very near to those of diamond. These amazing properties of c-BN have many appealing applications in modern microeletronic devices, and make it useful also as a protective coating material or in high-duty tools . Hexagonal BN (h-BN or $`\alpha `$-BN), an $`sp^2`$-bounded layered compound and graphite also resemble each other in term of crystal structures, lattice constants, and physical properties such as strong anisotropy. Due to its high termal stability h-BN is a widely used material in vacuum technology. It has been employed in microelectronic devices , for x-ray lithography masks , and as a wear-resistant lubrificant . The hexagonal phase is also the underlying structure of the BN nanotubes, which are systems of growing interest nowadays .

On the other hand, significant differences exist between carbon and boron nitride, due mainly to differences in their chemical bonding. Infact h-BN and c-BN mechanical strengths, thermal conductivities and Debye temperatures are lower than in their carbon counterparts. Moreover h-BN is electrically an insulator, while graphite is a conductive semi-metal. In contrast to diamond, which can be readly doped only as a p-type, c-BN can be doped either n- or p-type. Moreover c-BN does not react with ferrous materials, even at high temperatures (T$`1600K`$) , and, last but not least, both c- and h-BN are more resistent to oxidation than their carbon counterparts .

An important issue is the experimental evidences for negative electron affinity (NEA) in cubic boron nitride samples . The electron affinity of a semiconductor is the difference between the vacuum energy level and the conduction band minimum level. NEA occurs when the conduction band minimum lies above the vacuum energy level. Any electron promoted into the conduction band has then enough energy to escape into vacuum. One of the most striking application is in electron emission devices, to obtain the highest electron emission density at the least energy expenditure (cold cathode emitters) . Correct evaluation of the one electron transition energies and the position of the single particle states turn out to be fundamental points relatively to this issue, and will be here addressed in detail.

It is now generally agreed experimentally that bulk c-BN is the thermodynamically stable phase at ambient conditions, and that the less dense h-BN becomes stable at temperatures exceding $`T1200K`$ . Due to the large change in volume, fragmentation and disordering between the two phases can develop. In combination with a rigid lattice, this lead to a large hysteresis of phase transitions. This means that phases created under high pressure high-temperature conditions can persist inside the sample under standard condition . Two other phases, the rhombohedral(r-BN) and the wurtzite (w-BN) are stable only at very high pressure (P$``$10GPa)  and will not be considered here. Structural and excitation properties of wurtzite structure has been studied elsewhere . At ambient pressures an interplay between h-BN and c-BN domains only should be expected . Since 1979 c-BN chemical vapor deposited films have been realized , but the production of pure c-BN thin films (either by chemical or physical vapor deposition) remains a difficult task due to the formation, during the growth process, of unwilled h-BN domains .

Extensive theoretical studies have been performed on the ground-state properties of BN. All calculations founded on density functional theory (DFT) and on the local densisy approximation (LDA) for the exchange-correlation potential agree in predicting that the c-BN structure has a lower energy than h-BN by about 0.06eV per atom . This result, which is confirmed by our calculation, disagrees with an older calculation based on the orthogonal linear combination of atomic orbitals (OLCAO), where h-BN was found to be more stable than c-BN by 0.35 eV per atom . This is probably explained by a lack of convergence in the older calculations. Also the band structure properties of BN have been the subject of extensive thoretical work, performed within different schemes and approximations . On the experimental point of view many methods have been employed to explore the electronic structure. Among them there are methods like soft-x-ray emission spectroscopy (SXRES)  and photoelectron spectroscopy(PES), which are both sensitive to occupied states, as well as near-edge x-ray absorption fine structure spectroscopy(NEXAFS) and energy loss near edge spectroscopy, which can be used to probe the empty bands(ELNES) . In addition, electron energy loss spectroscopy performed in the plasmon region has proved to provide valuable information .

The experimental optical functions of BN compounds are not as well known as those of the other group III nitrides. This is due in large part to the lack of high quality, single crystal samples. Consequently, most optical studies on BN have been performed on polycrystalline samples, with various amount of impurities. As one could expect, the results of optical studies performed on these materials vary greatly . However a general consensus from the experimental data is that the minimum band gap is direct in the case of h-BN, and indirect in the case of c-BN. For h-BN a direct band gap of $`5.2\pm 0.2`$eV associated to the transition H3v-H2c has been extimated , while a value of $`6.4\pm 0.5`$eV for the indirect minimum band gap in c-BN has been determined , and associated to the $`\mathrm{\Gamma }_{15v}`$-X1c transition .

In the present paper we present ab-initio linear optical functions of c- and h-BN studied within DFT-LDA theory. No external parameter has been used to fit the experimental curves. Due to the importance of the two BN phases, and to the fact that in several experimental configurations they appear together in the same sample, a parallel study of both phases has been accomplished throughout the present paper. Complex dielectric functions, refractive index, reflectance spectra, optical conductivity, and energy loss functons for c-BN and h-BN have been calculated. We report our results in the energy range of interest to compare them with the existing theoretical and experimental literature. Calculated DFT-LDA energy-loss functions agree with experiments and with previous theoretical results, both for h-BN and c-BN. On the other hand, discrepancies arise between theoretical results and experiments in the imaginary part of the dielectric function for c-BN. Possible explanations of this issue are proposed and evaluated in detail. The imaginary part of the dielectric function in the h-BN case, instead, shows a reasonable agreement with both other theoretical results and experiments.

This paper is organized as follows. In Section II we give the computational details of the calculation of the ground state properties for both phases. In Section III we describe the theoretical scheme used to evaluate the optical properties, and the part related to the calculation of excitation properties. In Sections IV and V we present results for the optical properties of c-BN and h-BN respectively. Finally, in Section VI conclusions are drawn, and the perspectives and issues opened by our work have been presented.

## II Computational details and Ground State Calculations

Density functional calculations have been carried out within the local density approximation (LDA) for the exchange and correlation functional , using the Perdew and Zunger parametrization  of the Ceperley and Alder results . Kohn–Sham orbitals are expanded in a plane–wave basis set, with an energy cutoff of $`55Ry`$.

Care has been used in constructing the ionic pseudopotentials, in order to avoid the occurrence of ghost states and to assure an optimal transferability . Angular components up to $`l=2`$ have been included. Separable, norm–conserving soft pseudopotentials have been generated within the scheme of Martins and Troullier , with the following core radii (bohr): 1.59 (B, $`3d`$), 1.49 (N, $`2p`$). For Boron, non linear core corrections (NLCC) to be used in the solid calculation, have been taken into account in generating pseudopotentials and pseudowavefunctions .

With the selected plane-waves cutoff, both the total energy and Kohn-Sham eigenvalues are converged to better than 0.1 eV for both c-BN and h-BN. For the cubic phase, the use of 10 special Chadi and Choen $`k`$ points for charge integration in the first Brillouin Zone (BZ) , is found to be sufficient to achieve a good accuracy for the computed total energy; for instance, total energy changes by less than 10 meV, and the fundamental band gap by less than $`0.1eV`$, when passing from 6 to 10 special points for BZ sampling. For the layered haxagonal case the use of 12 $`k`$ points are sufficient for a full convergency of the total energy and eigenvalues.

Hexagonal BN, turns out to be less stable than the cubic BN by about $`0.050eV/atom`$. Preliminary calculations in which ”hard” norm-conserving pseudopotentials of the Bachelet, Hamann, Schlüter (BHS) form were used with energy cutoff of 150 Rydberg gave an energy difference of $`0.078eV/atom`$. Our results hence confirm the previous finding that c-BN is more stable than h-BN. No contributions to the total energy coming from zero point vibration of the lattices have been cosidered .

In Table(I) the structural parameters for the two phases are reported, in comparison with previous theoretical calculations and experiments. For c-BN our equilibrium lattice parameter underestimates the experimental one by few percent as usual for DFT-LDA, in accordance with previous theoretical results. The bulk modulus falls very near to the experimental energy range .

An underestimation of the same order is found for the two lattice parameters $`a`$ and $`\frac{c}{a}`$ of h-BN, as reported by other authors too .

No large differences in equilibrium structural parameters arise when the harder BHS pseudopotentials and the larger cutoff are used .

## III Optical Properties and Electronic Excitations

The experimental scenario about the electronic properties of Boron Nitride is characterized by many measurements. For h-BN, however, several old optical and energy loss data have been very conflicting each other mostly because of the use of poor samples. Band structures calculated in the past were not accurate enough to be of real help . Recently, careful measurements of inelastic-electron-scattering spectra on well characterized h-BN became available , and accurate measurements of the linear optical properties of c-BN have been reported . Ellipsometry measurements have also been done to characterize noncrystalline thin films of BN , and optical reflectance spectra of c-BN have been recently published .

We determine the optical properties of h-BN and c-BN by calculating the momentum matrix elements (MME) associated with dipole transitions at a large number of k-points in the BZ. The frequency-dependent imaginary part of the dielectric function is given by

$$ϵ_{\alpha \alpha }^{^{\prime \prime }}(\omega )=\frac{(8\pi )^2e^2}{\omega ^2m^2V}\underset{v,c}{}$$

$$\underset{\stackrel{}{k}}{}|<v,\stackrel{}{k}|p_{\alpha \alpha }|c,\stackrel{}{k}>|^2\delta (E_c(\stackrel{}{k})E_v(\stackrel{}{k})\mathrm{}\omega )$$

(1)
where v and c label the valence and conduction states associated with the energies $`E_v(\stackrel{}{k})`$, $`E_c(\stackrel{}{k})`$ , V is the crystal volume, and $`<>`$ is the matrix element of the momentum operator. Nonlocality effects in the ionic pseudopotentials are neglected in the evaluation of $`ϵ_2`$ . Eigenvalues and eigenfunctions appearing in Eq.(1), are those determined within the DFT-LDA scheme. As it appears from Eq.(1), local field effects are also neglected in the dielectric function calculation . Reference formulas for the macroscopic optical functions, namely

$$N(\omega )=n(\omega )+ik(\omega )$$
(2)
for the complex refraction index, will be frequently used in the following. Its relation with the complex macroscopic dielectric function reads:

$$N^2(\omega )=ϵ(\omega )$$
(3)
with

$`ϵ_1(\omega )=n^2(\omega )k^2(\omega )`$ (4)
and

$`ϵ_2(\omega )=2n(\omega )k(\omega ).`$ (5)
The absorption coefficient reads (c is the speed of light)

$`\eta (\omega )=2\omega k(\omega )/c`$ (6)
which can be directly connected with the imaginary part of the dielectric function

$`\eta (\omega )=\omega ϵ_2(\omega )/n(\omega )c`$ (7)
and to the optical conductivity $`\sigma `$

$`\sigma (\omega )=\eta (\omega )n(\omega )c/4\pi `$ (8)
In the above formulas once $`ϵ_2`$ (or $`k(\omega )`$) is calculated or measured, the correspondent real part $`ϵ_1`$ (or $`n(\omega )`$) can be determined via the Kramers-Kroenig transformation .

To give an overview of the optical properties of the two crystals, and in particular of the differences among the hexagonal and the cubic phase, the calculated interband optical conductivity $`\sigma `$ is reported in in Fig. 1 and in Fig. 2. In the case of h-BN, an average over the three crystallographics directions is taken. The Joint Density of States (JDOS) for the same samples are also shown. Both the absorption threshold and the oscillator strengths in h-BN are much smaller than in c-BN. In the two cases, our data fairly reproduce the ortogonalized LCAO ones by Xu and Ching . In both crystals there is a very little resemblance between the optical conductivity and the JDOS curves, especially in the high frequency region, indicating a strong $`\stackrel{}{k}`$ dependence of the MME. Both phases show a fundamental indirect band gap, but in h-BN the indirect gap is smaller than in c-BN . This leads to the lower absorption threshold in h-BN. Many structures can be directly related to measured ones, like the peak around 6 eV for h-BN which can be assigned to transition between bands in the in-plane directions. This correspondence reflects the strong anisotropy in the optical absorption of this material, which shows up even when macroscopic quantities are taken into account (Eq.(2)-Eq.(8)).

As is well known DFT-LDA band structures for semiconductors and insulators cannot reproduce the real (experimental) ones. DFT-LDA eigenvalues, when interpreted as quasiparticle (QP) energies show the so called band gap problem . The QP energies correspond only qualitatively to the DFT-LDA ones, mainly because the band gaps between conduction and valence bands show a systematic underestimation with respect to the experiments . This problem can be solved, for semiconductors and insulators, within a self-energy scheme, called GW . Within this method, the self-energy operator reads $`\mathrm{\Sigma }=GW`$, where G is the one-electron Green function and W the screened Coulomb interaction in the system, fully taking into account the screening properties of the material . The corresponding Dyson equation can be solved within first-order perturbation theory with respect to ($`\mathrm{\Sigma }V_{\mathrm{xc}}`$), where $`V_{\mathrm{xc}}`$ is the DFT-LDA exchange and correlation potential. Assuming the DFT-LDA eigenvalues and eigenfuntions as the zeroth order eigenvalues and eigenfuntions of the system respectively, the QP corrections for the Bloch state $`\psi _{n\stackrel{}{k}}`$ state read :

$$E_{n\stackrel{}{k}}E_{n\stackrel{}{k}}^{(0)}=\frac{\mathrm{\Sigma }_{n\stackrel{}{k}}^{\mathrm{coh}}(E_{n\stackrel{}{k}}^{(0)})+\mathrm{\Sigma }_{n\stackrel{}{k}}^{\mathrm{sex}}(E_{n\stackrel{}{k}}^{(0)})\psi _{n\stackrel{}{k}}|V_{\mathrm{xc}}|\psi _{n\stackrel{}{k}}}{1+d\mathrm{\Sigma }_{n\stackrel{}{k}}(E)/dE|_{E_{n\stackrel{}{k}}^{(0)}}}$$
(9)
where $`\mathrm{\Sigma }_{n\stackrel{}{k}}^{\mathrm{coh}}`$, $`\mathrm{\Sigma }_{n\stackrel{}{k}}^{\mathrm{sex}}`$ and $`V_{xc,n\stackrel{}{k}}^{LDA}`$ are the expectation values of the Coulomb Hole (COH), Screened Exchange (SEX) contributions to the self energy, and of the DFT-LDA exchange-correlation (XC) potential, respectively. Ab-initio GW schemes are based on the full calculation of the screening function of the system (i.e. fully including local field and dynamical effects) starting from DFT-LDA eigenvalues and eigenfunctions. These kind of calculations for semiconductors and insulators have often led to a very good agreement between theory and experiment .

Self-energy corrections to the DFT-LDA band structure for semiconductors and insulators can also be performed, with very good results, also using a model dielectric function to mimic the real screening of the system . One can start for a perturbative formula of the form:

$$E_{n\stackrel{}{k}}E_{n\stackrel{}{k}}^{(0)}=\frac{\mathrm{\Sigma }_{n\stackrel{}{k}}^{\mathrm{coh}}+\mathrm{\Sigma }_{n\stackrel{}{k}}^{\mathrm{sex}}+\mathrm{\Sigma }_{n\stackrel{}{k}}^{\mathrm{dyn}}(E_{n\stackrel{}{k}}^{(0)})\psi _{n\stackrel{}{k}}|V_{\mathrm{xc}}|\psi _{n\stackrel{}{k}}}{1+d\mathrm{\Sigma }_{n\stackrel{}{k}}(E)/dE|_{E_{n\stackrel{}{k}}^{(0)}}}$$
(10)
where $`\mathrm{\Sigma }_{n\stackrel{}{k}}^{\mathrm{dyn}}(E_{n\stackrel{}{k}}^{(0)})`$ is the zeroth order term of the energy expansion of the dynamical part of $`\mathrm{\Sigma }`$, and only the static parts of the SEX and COH self-energy are present . Corrections to the DFT-LDA spectra calculated from Eq.(10) with the use of model dielectric functions enabled both us and other authors to obtain very positive results, when compared with experiments and ab-initio GW ones, in several semiconductors and insulators . Moreover, the use of model screening functions enables one to perform GW calculation in a more efficient way, reducing the computational effort of at least one order of magnitude in CPU time . Details concerning the evaluation of the different coefficient appearing in Eq.(10) and how do they compare with the ab-initio calculated ones are given elsewhere .

Either ab-initio or simplified GW schemes have been employed to calculate the QP energies of h-BN and c-BN . All theoretical results improve the agreement with experimental data. Tipically, LDA transition energies suffer of an undersetimation of about 3eV for the cubic phase, and 2eV for the hexagonal one . In Tab.(II) and Tab.(III) for c-BN and h-BN respectively we report the results of previous calculations and experiments, namely the fundamental gaps and the main transition energies, in comparison with present results. In c-BN the present transition energies have been calculated at the corresponding theoretical lattice costant while in ref. , (as explicitely stated by the authors) the experimental lattice parameter has been used. Moreover, the use of an efficient method in a large gap system induces a slight overestimation of the above energies . As it is clear from the data, minor differences arise between the ab-initio GW results and the efficient GW ones.

In Tab.(III), the value marked with ”a” correspond to a transition between a point T1 (along the $`\mathrm{\Gamma }K`$ direction near K, and near in energy to Hv) and Mc. Similarly the term with ”b” is the transition energy between K3v-K3c, which is near in energy to the transition H3v-H2c .

## IV Cubic BN

In Fig. 3 we report the calculated dielectric function for c-BN obtained within DFT-LDA. The static dielectric constant is found to be of 5.45, larger than the experimental one (4.45) . This fact must be ascribed to absence of local fields effects in the calculation of $`ϵ_2`$ . Experimental curves obtained from recent optical reflectance measurements in the energy range $`5÷25`$ eV with syncrotron radiation by Osaka e coworkers  are also reported. Two different samples have been used by them, namely a sintered c-BN plate and c-BN thin film. The c-BN sintered plate produced at high pressure and temperature, offered by Sumimoto Electric Industry (Japan), had dimension of 5x5x0.5mm3 and was characterized as cubic by using X-ray diffraction and Raman Scattering . The film, on the other hand, was grown using chemical vapor deposition (CVD) on a silicon substrate, with negative self-bias. c-BN phase, syntesized from $`B_2H_6`$ (Ar diluition) and $`N_2`$ gas mixtures, had a the grain size is 100-200 Å, controlled by Transmission Electron Microscopy (TEM) images.

In Fig. 4 the calculated reflectivity of c-BN is displayed together with the experimental data taken from ref. . Both the spectra show peaks at 11.7 and 14.0eV and a broad structure around 18eV. The authors of ref.  claim that the first two peaks correspond to the E1 and E2 peaks of the zinc-blende-type semiconductors . Our theoretical curve shows two structures centered at $`12.8eV`$ and $`14.4eV`$ but no evidence of higher energy peaks results. To enter in further detail with other theoretical data and experiments, we report in Fig. 5 the imaginary part of $`ϵ_2`$, in comparison with two experimental curves by Osaka et al.  One of these curves has been obtained from a crystalline sample, and the other from a film grown by CVD technique. In Fig. 6 we also compare our curve with that calculated by Xu and Ching , and with a LMTO one calculated at our theoretical lattice parameter . It is significant to discuss these figures in detail. The experimental data show major structures A and B at 9.05 and 11.7 eV, and shoulders at 13.2eV, 16.7eV (C and D) for the crystalline sample. In the $`ϵ_2`$ in the c-BN film, the peak A and the shoulders C and D are not present. The spectrum of the c-BN thin film deposited by plasma CVD is similar to that of the c-BN synthesized under high pressure and temperature. The authors claim that the differences within their spectra is a demonstration of the fact that the microcrystalline c-BN does not grow epitaxially on silicon substrate, and presents a rough surface. They do not mention the value of the absorption onset, but a value of $`6.8eV`$ can be deduced from their figure of $`ϵ_2`$. To consider the correspondence with the electronic transitions, peak A has been associated to the transition $`\mathrm{\Gamma }_{15v}\mathrm{\Gamma }_{15c}`$, the transition X5v-X3c and X5v-X1c, peak C to the transition L3v-L3c, and peak D at 16.7 eV to L1v-L1c . The present DFT-LDA reflectance spectrum reproduced qualitatively well the experimental curves, but the first peak is found at 12.8eV and the following at $`15.2eV`$. Fig. 6 also demonstrates that our results do agree with other theoretical calculations (moreover the theoretical curves reported show no remarkable difference in the range $`2540eV`$ which has not been showed in this figure). However, the absorption onset obtained within DFT-LDA is at $`8.9eV`$, i.e. much higher that the experimental one. This issue turns out to be rather singular in sight to the the fact that usually , due to the above mentioned band gap problem, the DFT-LDA calculated absorption onset should fall at lower energies than the experimental ones . In our case the LDA theoretical curve is blueshifted by more than 2eV with respect to the experiment. A similar overstimate is found also by other theoretical calculations . The interpretation of Christensen and Gorczyca  for $`ϵ_2`$ is different (away from treshold) from that proposed by Osaka e coworkers , Xu and Ching  and from our interpretation. Infact the authors of ref. associate the A peak to the transition 3 to 5 at the $`1/2\mathrm{\Gamma }U`$ point, the major peak B to the 4-5 transition along $`\mathrm{\Sigma }`$ and L point, the C peak to the 4-6 transitions at L, and the D peak to transition 4-6 at $`\mathrm{\Delta }`$ and at $`\mathrm{\Sigma }^{}`$. The onset is ascribed to direct transition at $`\mathrm{\Gamma }`$. Xu and Ching found A, B and D structures respectively at 10.7eV, 12.6eV and 15.6 eV, but no evidence for the C shoulder in their curve results . Also their data show a rigid blueshift with respect to the experimental curve by about 1.7eV. Our results rensemble those of Xu and Ching. Please notice that their name assignements for the spectrum does not match the present ones. Our onset is found at 9.05eV, while the structures A, B, C and D are found respectively at $`9.7eV`$, $`12.5eV`$, $`14.9eV`$, with small evidence of peak D. Our assignement to band transitions within DFT-LDA agrees with that proposed in Ref., which has also been confirmed by Tsay and coworkers .

As far as we know the only other existing experimental data for the minimal direct gap of c-BN are those by Philipps and Taft , which yield a value of 14.5 eV. They studied diamond in the vacuum ultraviolet, and they reported data about a c-BN sample displaying structures around 9 and 10 eV, and a peak near 14.5 eV . The BN data were reported as marginal ones by the authors, to support the evidence for a larger direct band gap in c-BN than in diamond. Their value of 14.5eV has been considered as the experimental direct band gap of this material by other authors in the literature . On the other hand, these data could be interpreted in good agreement with our DFT-LDA spectra. Infact, one could consider the first structure as the display of the onset (at 9eV in our DFT-LDA calculation) and the major peak as the maximum (at 12.5 eV in our DFT-LDA calculation) (see Fig.s(2)-(4)).

Let us now address in detail the main mismatch between theoretical results (including ours) and the experiments, concerning the onset. One of the points to be considerd is the problem of the correct value of the lattice parameter to be used in optical properties calculations. This issue has been raised for BN by experimental and theoretical works . In Fig.(7) we reported different DFT-LDA curves for $`ϵ_2`$ calculated at different lattice parameters around the equilibrium one. It is evident that the onset of the theoretical absorption meets the experimental one only when the lattice constant is expandend, with respect to the equilibrium one, by $`5\%`$. This value appear to be too large, both with respect to the experimental one, and in sight of the fact that: I) usually the DFT-LDA understimation of the lattice costant is about ($`1\%`$) , and II) usually the DFT-LDA understimates the absorption onset.

Another possibility is that the sample under experimental study has not been carefully characterized, namely concerning different possibilities of disturbances, as thermal ones, or the presence of (oxide) overlayers , which we will not address here but which cannot be excluded in principle. In the following, we consider instead the possibility of h-BN contamination within the c-BN sample. This is possible due to the fact that in normal conditions h-BN domains may be found in c-BN samples .

In Fig. 8 and Fig. 9 we also report the real and imaginary part of the refractive index, $`N(\omega )`$ and the reflectance spectrum in comparison with the experimental data of Miyata and coworkers . The experimental data have been obtained from reflectance measurements over a photon energy range between $`2÷23`$eV, and from transmittance data in the range $`2÷7`$eV. A single crystal of c-BN (5mm2 area x 0.16mm thick) has been used. Both the onset of the absorption coefficient, or the imaginary part of the refractive index, indicate a gap of $`6.1\pm 0.5eV`$. Our results are only in qualitative agreement with these measeurements.

We can argue that part of the error comes from the normalization imposed to the experimental curves. Infact, the absolute value of reflectance and transmittance have been obtained by the authors of ref.  by imposing that refractive index at $`\omega =2.10eV`$ equal to 2.117, the value determined by an indipendent experiment by Gielisser et al. . Within the present work instead, no adjustable parameter has been used to fit the experimental data.

In Fig. 10 we report the calculated DFT-LDA energy loss function for cubic BN , namely $`Im[1/ϵ(q,\omega )]`$, in comparison with the experiments. We compare our results with Electron Energy Loss (EEL) mesaurements of McKenzie et al. . The dominant maximum in the EEL spectrum is due to the plasmon excitation, a longitudinal oscillation of the valence electrons as a whole against the cores,classically occurring at frequency $`\omega _p^2=Ne^2/m`$ were N represents the density of the valence electrons of the sample. Due to the different density of h-BN and c-BN, EEL spectra have been used to discriminate between the two phases within the same specimen . The measured $`\omega _p`$ for h-BN is 25.5eV and for the c-BN is 28.5eV. An absorption threshold for the cubic phase at 9eV has been deduced by the authors of ref. . Our DFT-LDA calculation yields a first peak at 30eV, which is in reasonable agreement with the experimental one ($`28.5eV`$) and with that determined by Xu and Ching (28eV) .

## V Layered Hexagonal BN

For this material conflicting experimental and theoretical values of the fundamental band gap can be found in the literature. Tarrio e Schatterly presented EELS spectra between $`0÷60`$ eV, with a plasmon peak at 26.4eV. From their data, a direct gap of $`5.9\pm 0.2eV`$ was inferred . Catellani and coworkers using a linear augmented plan wave computational scheme (FLAPW-LDA), claimed that h-BN has a minimal indirect gap at the $`H_{3v}M_{1c}`$ transition, corresponding to $`3.9eV`$, and a minimal direct gap at $`4.3eV`$, corresponding to the $`H_{3v}H_{2c}`$ transition . Hoffman and coworkers, by optical reflectivity measurements in the range $`0.045÷10eV`$, found a direct gap of $`5.2\pm 0.2eV`$, deducing that it correspond to direct transitions at $`H`$ . Park, Terakura, Hamada, using a FLAPW (LDA) scheme, found a minimal direct gap, and gave for the $`M_vM_c`$ transition energy a value of $`4.5eV`$ . Last but not least, the work of Suhr and coworkers and  of Cappellini et al. found, within DFT-GW, that the material has an indirect minimal gap (see section III). For h-BN we start the discussion from the EEL function reported in Fig.11. In this figure, we compare the calculated DFT-LDA curve, averaged over the three crystallographics axis, with the curve calculated by Xu and Ching , and with the experimental one by McKenzie . We recognize three major structures. In the theoretical spectrum of ref., a first peak(A) around 7eV can be found, a second peak (B) is at $`12eV`$, and a major structure (C) appears at $`24eV`$. The latter is the bulk plasmon peak, to be compared with the experimental value of 25.5 eV . In Fig. 12 we report the calculated imaginary part of the dielectric function for x-y and z components. Our results compare well also in this case with the LCAO ones by Xu and Ching. In Fig. 13 we plot the imaginary part of the dielectric function averaged over the three crystallographics axis. In particular after Fig. 12 and Fig. 13, we agree with the conclusions of Xu and Ching that peak B in the EEL function of Fig.11, comes from the component of $`ϵ_2`$ parallel to the c axis of the hexagonal crystal, while peak A comes form the perpendicular components of $`ϵ_2`$. These statements may be easily confirmed by considering experimental curves at different scattering momentum transfer (in plane versus c-axis data) . The major peak C contains contributions from both the $`ϵ_2`$ components perpendicular and parallel to the c-axis. In Fig. 14 we report the imaginary and real part of the calculated refractive index. Again, a qualitative difference with respect with the cubic case is observable. Infact, although the imaginary part of the dielectric function has been averaged over the three crystallographics directions, strong differences arises with respect to the cubic case (see Fig.(8)).

The knowledge of the optical properties of h-BN can help us to understand the mismatch between theory and experiments for the $`ϵ_2`$ of c-BN. Infact, as it was recently shown , c-BN films display an hexagonal-like top layer, and in presence of disturbances the amount of disorder in both types of films increases significantly, leading to the transformation of the cubic phase to the hexagonal-like material. Moreover, it has been demonstrated that due to the large hysteresis of the hexagonal-cubic phase transitions, h-BN domains may continue to exist in c-BN sample . It can hence be argued that the experimental samples of c-BN are likely to contain impurities due to h-BN domains. Assuming that the sample used in the experimental work by Osaka and coworkers  contained h-BN domains, we can work within the effective crystal approximation, i.e. assuming that the domains are homogeneous and isotropic: in this case an imaginary dielectric function corresponding to a linear combination of the two pure forms can be expected for the merged system:

$$ϵ_2(\omega )=xϵ_2^{hBN}(\omega )+(1x)ϵ_2^{cBN}(\omega )$$
(11)
with x going from 0 to 0.5. In Fig. 15 we report the results obtained within this scheme always at the DFT-LDA level. By increasing the concentration of h-phase, a peak at $`5eV`$ due to h-BN presence does grow, while the peak (for which the cubic phase is responsable) around 12eV, due to the cubic phase decreases. Even if the main peak comes in better agreement with the experiments in intensity, the peak around 5eV remains significantly red shifted with respect with the experimental onset. To address more deeply this issue, we calculate self-energy corrections to the spectra of both phases within the GW approximation . The results are reported in Fig. 16. The GW corrected spectrum matches the experimental treshold better than the DFT-LDA one, but the major peak now misses completely the main experimental structure at 11.7eV.

Another possible explanation to the mismatch between theory an experiment for the cubic phase is the contribution of higher-order effects in the spectra, like those due to the electron-hole interaction which we have neglected so far. If we consider, in Fig. 16, the case with x=0 (pure c-BN with GW self-energy corrections), the GW theoretical onset falls at 11.6eV (see section 1), more than 5eV higher than the experimental one ($`5.8eV`$ by Osaka). Hence the inclusion of self-energy effects in the DFT-LDA spectrum worsens the comparison with experiments in the present case. An effect of this type is typical for systems where the excitonic effects are large. The excitonic binding energies infact, can range from few meV (like in bulk GaAs and Si) to much larger values (of the order of the $`eV`$) in insulating oxides . The effects of self-energy and excitonic corrections to the DFT-LDA $`ϵ_2`$ curve roughly correspond to shifts in opposite directions . Referring to the onset of $`ϵ_2`$, one might obtain a rough estimate of the excitonic binding energy from the mismatch between GW corrected onset and the experimental one. In the c-BN case, a value of more than 5eV would occur. This value seems to be too high, even in comparison with the strongest exciton binding energies found in systems like oxides, where, due to the weak screening, the electron and the hole can be bound by an energy binding of the order of 1eV . A theoretical evaluation based on Wannier functions for c-BN leads to a value of the this order of magnitude . To fully address this problem from the theoretical point of view, one should solve the Bethe-Salpeter equation for the optical response function including two particle effects . On the other hand, one should look for more refined experimental mesaurements of the linear optical properties of c-BN. In summary c-BN and h-BN mixing within the sample, self-energy and excitonic effects, the presence of impurites, the lack fo pure crystalline samples, and lattice parameter mismatch, can in principle all be sources of the disagreement between theoretical results and the available spectra for c-BN.

## VI Conclusions

Linear optical functions of cubic and hexagonal BN have been studied within DFT-LDA. Calculated energy-loss functions compare well with experiments and with previous theoretical results, both for h-BN and c-BN. Discrepancies arise between theoretical results and experiments in the imaginary part of the dielectric function for c-BN. Possible explanations to this issue are proposed and evaluated; lattice constant variations, h-BN contamination in c-BN samples, and self-energy effects. On the other hand our DFT-LDA results show a reasonable agreement with other theoretical outcomes and with experiments for the imaginary part of the dielectric function in the case of h-BN. More refined measurements and calculations are needed to fully address the mismatch between theory and experiment for the cubic case. It is in our programs to go further in direction of a refinement of the calculations.

## VII Aknowledgements

We thank R. Del Sole, P. Monachesi,G. Adragna, and A. Marini for useful discussions. We acknoledge the help of G. Pusceddu for generating pseudpotentials used in this work.