ENERGY BAND GENESIS FROM SUBLATTICE STATES IN MgSiN2 AND MgGeN2 CRYSTALS

被引：16

作者：

Basalaev, Yu. M. ^{[1
]}

Demushin, P. V. ^{[1
]}

机构：

[1] Kemerovo State Univ, Kemerovo, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2010年 / 51卷 / 06期

关键词：

density functional; sublattice method; ternary nitrides; AB-INITIO;

D O I：

10.1007/s10947-010-0179-8

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure of MgSiN2 and MgGeN2 orthorhombic crystals and their sublattices was analyzed at the density functional theory level using the sublattice method. The energy-band structure of the orthorhombic crystals is compared to the structure of their hypothetic analogues with the chalcopyrite lattice. The origin of the specific features of the valence band structure from the sublattice states is determined in the studied crystals, which is mainly due to the interaction of atoms in SiN4 and GeN4 cation tetrahedra.

引用

页码：1191 / 1194

页数：4

共 11 条

[1]

BASALAEV YM, 2009, IZV VYSSH UCHEBN ZAV, P93

[2]

BASALAEV YM, 2008, IZV VYSSH UCHBN ZAVE, P46

[3] Role of sublattices in the formation of the chemical bond in ion-covalent crystals [J].

Basalaev, Yu. M. ;

Poplavnoi, A. S. .

JOURNAL OF STRUCTURAL CHEMISTRY, 2009, 50 (06) :1177-1180

[4] STRUCTURES OF MGSIN2 AND MGGEN2 [J].

DAVID, J ;

LAURENT, Y ;

LANG, J .

BULLETIN DE LA SOCIETE FRANCAISE MINERALOGIE ET DE CRISTALLOGRAPHIE, 1970, 93 (02) :153-&

[5] Ab initio band structure calculations of Mg3N2 and MgSiN2 [J].

Fang, CM ;

de Groot, RA ;

Bruls, RJ ;

Hintzen, HT ;

de With, G .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (25) :4833-4842

[6] QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].

Giannozzi, Paolo ;

Baroni, Stefano ;

Bonini, Nicola ;

Calandra, Matteo ;

Car, Roberto ;

Cavazzoni, Carlo ;

Ceresoli, Davide ;

Chiarotti, Guido L. ;

Cococcioni, Matteo ;

Dabo, Ismaila ;

Dal Corso, Andrea ;

de Gironcoli, Stefano ;

Fabris, Stefano ;

Fratesi, Guido ;

Gebauer, Ralph ;

Gerstmann, Uwe ;

Gougoussis, Christos ;

Kokalj, Anton ;

Lazzeri, Michele ;

Martin-Samos, Layla ;

Marzari, Nicola ;

Mauri, Francesco ;

Mazzarello, Riccardo ;

Paolini, Stefano ;

Pasquarello, Alfredo ;

Paulatto, Lorenzo ;

Sbraccia, Carlo ;

Scandolo, Sandro ;

Sclauzero, Gabriele ;

Seitsonen, Ari P. ;

Smogunov, Alexander ;

Umari, Paolo ;

Wentzcovitch, Renata M. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)

[7] Ab initio study of the structural and optical properties of orthorhombic ternary nitride crystals [J].

Huang, JY ;

Tang, LC ;

Lee, MH .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (46) :10417-10431

[8] THEORY OF THE BAND-GAP ANOMALY IN ABC2 CHALCOPYRITE SEMICONDUCTORS [J].

JAFFE, JE ;

ZUNGER, A .

PHYSICAL REVIEW B, 1984, 29 (04) :1882-1906

[9]

Misaki T., 2001, P INT WORKSH NITR 1, P685

[10] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

← 1 2 →