ABINITIO HARTREE-FOCK STUDY OF SOLID BERYLLIUM-OXIDE - STRUCTURE AND ELECTRONIC-PROPERTIES

被引：54

作者：

LICHANOT, A ^{[1
]}

CHAILLET, M ^{[1
]}

LARRIEU, C ^{[1
]}

DOVESI, R ^{[1
]}

PISANI, C ^{[1
]}

机构：

[1] UNIV TURIN,DIPARTIMENTO CHIM INORGAN CHIM FIS & CHIM MAT,I-10125 TURIN,ITALY

来源：

CHEMICAL PHYSICS | 1992年 / 164卷 / 03期

关键词：

D O I：

10.1016/0301-0104(92)87076-L

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Beryllium oxide has been studied at the ab initio periodic Hartree-Fock LCAO level using the CRYSTAL program. The use of 5-11G and 8-411G extended basis sets for beryllium and oxygen, respectively, has enabled certain physical and electronic Properties to be calculated and compared to experimental data. The geometric parameters of the unit cell have been optimised and the difference with experimental data is less than 1%. Cohesive energy, bulk modulus, Mulliken populations, charge density maps, structure factors, electric field gradient and Compton profiles are provided. This study confirms the partially covalent nature of the compound.

引用

页码：383 / 394

页数：12

共 41 条

[1] THE ELECTRONIC STATE OF O-2- IN MGO STUDIED BY THE COMPTON PROFILE METHOD [J].

AIKALA, O ;

PAAKKARI, T ;

MANNINEN, S .

ACTA CRYSTALLOGRAPHICA SECTION A, 1982, 38 (JAN) :155-161

[2]

[Anonymous], ELECTRONIC STRUCTURE

[3]

[Anonymous], 1990, ATOMS MOL

[4] SOME ELASTIC PROPERTIES OF BEO AT ROOM TEMPERATURE [J].

BENTLE, GG .

JOURNAL OF NUCLEAR MATERIALS, 1962, 6 (03) :336-337

[5] ELASTIC CONSTANTS OF SINGLE-CRYSTAL BEO AT ROOM TEMPERATURE [J].

BENTLE, GG .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1966, 49 (03) :125-&

[6]

BOLTON HC, 1964, J NUCL MATER, V14, P265

[7] ELECTRONIC-STRUCTURE AND STABILITY OF DIFFERENT CRYSTAL PHASES OF MAGNESIUM-OXIDE [J].

CAUSA, M ;

DOVESI, R ;

PISANI, C ;

ROETTI, C .

PHYSICAL REVIEW B, 1986, 33 (02) :1308-1316

[8] ELECTRON CHARGE-DENSITY AND ELECTRON MOMENTUM DISTRIBUTION IN MAGNESIUM-OXIDE [J].

CAUSA, M ;

DOVESI, R ;

PISANI, C ;

ROETTI, C .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1986, 42 :247-253

[9] DIRECTIONAL COMPTON PROFILES AND AUTOCORRELATION FUNCTION OF MAGNESIUM-OXIDE [J].

CAUSA, M ;

DOVESI, R ;

PISANI, C ;

ROETTI, C .

PHYSICAL REVIEW B, 1986, 34 (04) :2939-2941

[10] THE ELECTRONIC BAND STRUCTURES FOR ZINCBLENDE AND WURTZITE BEO [J].

CHANG, KJ ;

FROYEN, S ;

COHEN, ML .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1983, 16 (18) :3475-3480

← 1 2 3 4 5 →