Electronic and structural properties of alpha-berlinite (AlPO4)

被引：15

作者：

Christie, DM

Troullier, N

Chelikowsky, JR

机构：

[1] Dept. of Chem. Eng. and Mat. Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis

来源：

SOLID STATE COMMUNICATIONS | 1996年 / 98卷 / 10期

关键词：

insulators;

D O I：

10.1016/0038-1098(96)00766-1

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic and structural properties of alpha-berlinite (AlPO4) are examined using ab initio pseudopotentials. The electronic band structure, the total and partial densities of states, and the pseudocharge valence density are presented. We find our total density of states to be in excellent agreement with X-ray photoemission spectroscopy and in good agreement with previous tight binding calculations. We also examine the charge density in order to investigate bond character. Copyright (C) 1996 Elsevier Science Ltd

引用

页码：923 / 926

页数：4

共 20 条

[1] ELECTRONIC-PROPERTIES OF ALPHA-QUARTZ UNDER PRESSURE [J].

BINGGELI, N ;

TROULLIER, N ;

MARTINS, JL ;

CHELIKOWSKY, JR .

PHYSICAL REVIEW B, 1991, 44 (10) :4771-4777

[2] ELECTRONIC ENERGY-BAND STRUCTURE OF ALPHA-QUARTZ [J].

CALABRESE, E ;

FOWLER, WB .

PHYSICAL REVIEW B, 1978, 18 (06) :2888-2896

[3] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[4] ELECTRON-STATES IN ALPHA-QUARTZ - SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION [J].

CHELIKOWSKY, JR ;

SCHLUTER, M .

PHYSICAL REVIEW B, 1977, 15 (08) :4020-4029

[5] BND EDGE OF AMORPHOUS SIO2 BY PHOTOINJECTION AND PHOTOCONDUCTIVITY MEASUREMENTS [J].

DISTEFANO, TH ;

EASTMAN, DE .

SOLID STATE COMMUNICATIONS, 1971, 9 (24) :2259-+

[6] THE ELECTRONIC-STRUCTURE OF ALPHA-QUARTZ - A PERIODIC HARTREE-FOCK CALCULATION [J].

DOVESI, R ;

PISANI, C ;

ROETTI, C ;

SILVI, B .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (12) :6967-6971

[7] HIGH-PRESSURE BEHAVIOR IN ALPHA-ALPO4 - AMORPHIZATION AND THE MEMORY-GLASS EFFECT [J].

GILLET, P ;

BADRO, J ;

VARREL, B ;

MCMILLAN, PF .

PHYSICAL REVIEW B, 1995, 51 (17) :11262-11269

[8] MECHANICAL INSTABILITIES IN ALPO4 [J].

KESKAR, NR ;

CHELIKOWSKY, JR ;

WENTZCOVITCH, RM .

PHYSICAL REVIEW B, 1994, 50 (13) :9072-9078

[9] EFFICACIOUS FORM FOR MODEL PSEUDOPOTENTIALS [J].

KLEINMAN, L ;

BYLANDER, DM .

PHYSICAL REVIEW LETTERS, 1982, 48 (20) :1425-1428

[10] MEMORY GLASS - AN AMORPHOUS MATERIAL FORMED FROM ALPO4 [J].

KRUGER, MB ;

JEANLOZ, R .

SCIENCE, 1990, 249 (4969) :647-649

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