THE ELECTRONIC-STRUCTURE OF THE ALKALINE-EARTH OXIDES .1. THE DIFFERENCES BETWEEN MGO AND LIF, NAF ELECTRONIC-STRUCTURES

被引：16

作者：

LOBATCH, VA ^{[1
]}

KULYABIN, BE ^{[1
]}

ZHUKOV, VP ^{[1
]}

MEDVEDEVA, NI ^{[1
]}

机构：

[1] ACAD SCI USSR, INST CHEM, SVERDLOVSK, USSR

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 1990年 / 158卷 / 01期

关键词：

D O I：

10.1002/pssb.2221580123

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The energy band structures of MgO, LiF, and NaF are calculated by the LMTO method with a set of different atomic spheres radii. It is shown that MgO is distinct from fluorides in that a pure ionic charge distribution is not achieved. Such a behaviour of the electron density is explained by the presence of a potential barier inside the oxygen atomic sphere near its boundary. As a consequence the charge configuration of MgO is suggested to be close to Mg2+O− plus one electron distributed in the interionic region. Copyright © 1990 WILEY‐VCH Verlag GmbH & Co. KGaA

引用

页码：239 / 248

页数：10

共 36 条

[1]

ANDERSEN OK, 1975, PHYS REV B, V12, P864

[2] PRESSURE EFFECTS ON BONDING IN CAO - COMPARISON WITH MGO [J].

BUKOWINSKI, MST .

JOURNAL OF GEOPHYSICAL RESEARCH, 1982, 87 (NB1) :303-310

[3] SHELL AND BREATHING SHELL-MODEL CALCULATIONS FOR DEFECT FORMATION ENERGIES AND VOLUMES IN MAGNESIUM-OXIDE [J].

CATLOW, CRA ;

FAUX, ID ;

NORGETT, MJ .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1976, 9 (03) :419-429

[4] 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

[5] ELECTRONIC BAND-STRUCTURE OF MAGNESIUM AND CALCIUM OXIDES [J].

DAUDE, N ;

JOUANIN, C ;

GOUT, C .

PHYSICAL REVIEW B, 1977, 15 (04) :2399-2405

[6]

DAVYDOV AS, 1973, QUANTUM MECHANICS

[7] PSEUDOPOTENTIAL CALCULATION OF OPTICAL CONSTANTS OF MGO FROM 7-28 EV [J].

FONG, CY ;

SASLOW, W .

PHYSICAL REVIEW, 1968, 168 (03) :992-&

[8] THEORETICAL CALCULATION OF COMPTON PROFILES FOR SIMPLE IONIC-CRYSTALS .2. EVIDENCE AGAINST THE PREVALENT PICTURE OF O-2- IN MGO [J].

FUJII, S ;

KODAMA, A ;

MIZUNO, Y .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1986, 55 (05) :1703-1708

[9] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[10] THEORY OF F-CENTERS IN THE ALKALINE-EARTH OXIDES MGO AND CAO [J].

KLEIN, BM ;

PICKETT, WE ;

BOYER, LL ;

ZELLER, R .

PHYSICAL REVIEW B, 1987, 35 (11) :5802-5815

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