Electronic Structure and Properties of Cubic Boron Nitride

Abstract

The electronic structure of cubic boron nitride without and with fractional ionicity is calculated by the application of the composite wave variational version of the APW method. The main calculations are performed a t the high symmetry points l?, X, and L, and the rest of the band structure is obtained by the tight-binding interpolation scheme of Slater and Koster. The density of states, imaginary part of the dielectric constant, and the effect of pressure on them are calculated and compared with available experimental and theoretical data. Die elektronische Struktur von kubischem Bornitrid mit und ohne Ionizitatsanteil werden durch Anwendung der Variationsversion zusammengesetzter Wellen der APW-Methode berechnet. DieHauptberechnung wird an den hochsymmetrischen Punkten r, X und L durchgefuhrt, und der Rest der Bandstruktur wird mit dem "tight-binding'' Interpolationsschema von Slater und Koster erhalten. Die Zustandsdichte, der Imaginarteil der Dielektrizitatskonstante und ihre Druckabhangigkeiten werden berechnet und mit verfiigbaren experimentellen und theoretischen Werten verglichen.

Resonant soft-x-ray emission study in relation to the band structure of cBN

“…Since cBN has several interesting physical properties, such as a wide band gap, extreme hardness, and a high melting point, the electronic structure of cBN has been studied by optical reflectivity, absorption, x-ray emission spectroscopy, [9][10][11][12][13][14][15] and photoemission spectroscopy. 33 Many theoretical band calculations have been carried out, [16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] because of its simple crystal structure and small number of electrons. However, the correspondence between the theoretical calculation and the experiment has not been so good.…”

Properties of cubic boron nitride films prepared by ion beam assisted deposition

“…The peak positions for the bulk samples are significantly identical with those obtained from the film samples, indicating that the valence-band spectra can be used as fingerprint characterization of BN phases. Furthermore, the spectra are found to be consistent with the theoretically predicted densities of states for cBN [20] and hBN 1211. The peak positions of the valence-band spectrum for cBN shown in Fig.…”

“…The peak positions of the valence-band spectrum for cBN shown in Fig. 6 may be designeated as V,-V eaks according to the notations proposed in the theoretical prediction [20].…”

p-TlGaSeS/n-BN heterojunction as a microwave filter and as a photovoltaic device

“…The photon energy being 2.28 eV is the same as that reported for the indirect energy gap (2.27 eV) transition in the TlGaSeS crystals [14]. Because the energy bandgap of the BN is $4.5 to 6.4 eV [15,20,21] it is regarded as an optical window for the TlGaSeS crystal. The BN layer is transparent near the bandgap edge of a TlGaSeS crystal [21].…”