Ab initio calculations of cohesive and structural properties of the alkali-earth oxides

被引:46
作者
Cortona, P [1 ]
Monteleone, AV [1 ]
机构
[1] UNIV MODENA, DIPARTIMENTO FIS, I-41100 MODENA, ITALY
关键词
D O I
10.1088/0953-8984/8/46/005
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We have performed ab initio self-consistent calculations of the standard cohesive properties (equilibrium lattice parameters, binding energies and bulk moduli) of the four alkali-earth oxides (MgO, CaO, SrO and BaO) having the B1 (NaCl-like) phase under normal temperature and pressure conditions. We have also studied the relative stability of the B1 and B2 (CsCl-like) phases, and the behaviour, under pressure of these crystals (equations of state, transition pressures and changes of volume for the structural phase transition B1 --> B2). All the calculations were performed in the framework of the density-functional theory by a method which allows the direct calculation of the ground-state electron density of a system without the preliminary determination of its wavefunctions and energy eigenvalues.
引用
收藏
页码:8983 / 8994
页数:12
相关论文
共 40 条
[1]   TOWARDS VERY LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS [J].
BARONI, S ;
GIANNOZZI, P .
EUROPHYSICS LETTERS, 1992, 17 (6BIS) :547-552
[2]   1ST PRINCIPLES EQUATIONS OF STATE OF MGO AND CAO [J].
BUKOWINSKI, MST .
GEOPHYSICAL RESEARCH LETTERS, 1985, 12 (08) :536-539
[3]   HIGH-PRESSURE BEHAVIOR OF MGO - STRUCTURAL AND ELECTRONIC-PROPERTIES [J].
CHANG, KJ ;
COHEN, ML .
PHYSICAL REVIEW B, 1984, 30 (08) :4774-4781
[4]   ELASTIC PROPERTIES OF OXIDES IN NACL-STRUCTURE [J].
CHANG, ZP ;
GRAHAM, EK .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1977, 38 (12) :1355-1362
[5]   PRESSURE DEPENDENCE OF ELASTIC CONSTANTS OF SINGLE-CRYSTALLINE MAGNESIUM OXIDE [J].
CHANG, ZP ;
BARSCH, GR .
JOURNAL OF GEOPHYSICAL RESEARCH, 1969, 74 (12) :3291-+
[6]   DIRECT DETERMINATION OF SELF-CONSISTENT TOTAL ENERGIES AND CHARGE-DENSITIES OF SOLIDS - A STUDY OF THE COHESIVE PROPERTIES OF THE ALKALI-HALIDES [J].
CORTONA, P .
PHYSICAL REVIEW B, 1992, 46 (04) :2008-2014
[7]   SELF-CONSISTENTLY DETERMINED PROPERTIES OF SOLIDS WITHOUT BAND-STRUCTURE CALCULATIONS [J].
CORTONA, P .
PHYSICAL REVIEW B, 1991, 44 (16) :8454-8458
[8]   DIRECT CALCULATIONS OF CHARGE-DENSITIES OF SOLIDS - APPLICATIONS TO THE ALKALI-EARTH SOLIDS [J].
CORTONA, P ;
MONTELEONE, AV ;
BECKER, P .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, 56 (06) :831-837
[9]   RELATIVISTIC ATOMIC WAVE FUNCTIONS [J].
DESCLAUX, JP ;
MAYERS, DF ;
OBRIEN, F .
JOURNAL OF PHYSICS PART B ATOMIC AND MOLECULAR PHYSICS, 1971, 4 (05) :631-&
[10]   ABINITIO HARTREE-FOCK TREATMENT OF IONIC AND SEMIIONIC COMPOUNDS - STATE-OF-THE-ART [J].
DOVESI, R ;
ROETTI, C ;
FREYRIAFAVA, C ;
APRA, E ;
SAUNDERS, VR ;
HARRISON, NM .
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1992, 341 (1661) :203-210