STRUCTURAL AND ELECTRONIC-PROPERTIES OF SODIUM METASILICATE

被引：20
|
作者：
LIU, F [1 ]
GAROFALINI, SH [1 ]
KINGSMITH, RD [1 ]
VANDERBILT, D [1 ]
机构：
[1] RUTGERS UNIV,DEPT PHYS & ASTRON,PISCATAWAY,NJ 08855
来源：
CHEMICAL PHYSICS LETTERS | 1993年 / 215卷 / 04期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/0009-2614(93)85736-8
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：
The structure of sodium metasilicate has been determined for the first time based on a first-principles calculation. The total energy expressed in the local-density approximation is minimized using a preconditioned conjugate gradient algorithm. The Vanderbilt ultrasoft pseudopotential scheme is adopted to improve the computational efficiency. All the structural parameters obtained agree very well with experimental results. Also, the band structure and electron density of states are calculated and compared with experiments and other theoretical studies.
引用
收藏
页码：401 / 404
页数：4
相关论文
共 50 条
  • [31] ELECTRONIC-PROPERTIES
    GUPTA, M
    SCHLAPBACH, L
    TOPICS IN APPLIED PHYSICS, 1988, 63 : 139 - 217
  • [32] STRUCTURAL, OPTICAL AND ELECTRONIC-PROPERTIES OF MIXED DIELECTRIC FILMS
    THIELSCH, R
    MEILING, W
    GORING, E
    VACUUM, 1990, 41 (4-6) : 1147 - 1150
  • [33] STRUCTURAL AND ELECTRONIC-PROPERTIES OF LASER IRRADIATED PURE IRON
    POLIZZI, S
    ANTONANGELI, F
    PIACENTINI, M
    DECRESCENZI, M
    SOLID STATE COMMUNICATIONS, 1984, 50 (03) : 251 - 256
  • [34] STRUCTURAL AND ELECTRONIC-PROPERTIES OF TRANSITION-METAL THIOPHOSPHATES
    EVAIN, M
    BREC, R
    WHANGBO, MH
    JOURNAL OF SOLID STATE CHEMISTRY, 1987, 71 (01) : 244 - 262
  • [35] STRUCTURAL AND ELECTRONIC-PROPERTIES OF CA-ZN GLASSES
    TEGZE, M
    HAFNER, J
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 1990, 117 : 195 - 198
  • [36] EFFECT OF ANNEALING ON STRUCTURAL AND ELECTRONIC-PROPERTIES OF PROFILED SILICON
    ABROSIMOV, NV
    BAZHENOV, AV
    GONCHAROV, VA
    EROFEEVA, SA
    IZVESTIYA AKADEMII NAUK SSSR SERIYA FIZICHESKAYA, 1983, 47 (02): : 356 - 360
  • [37] STRUCTURAL, CHEMICAL, AND ELECTRONIC-PROPERTIES OF CU/TA(110)
    KUHN, WK
    CAMPBELL, RA
    GOODMAN, DW
    JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (02): : 446 - 453
  • [38] STRUCTURAL AND ELECTRONIC-PROPERTIES OF BINARY AND TERNARY PLATINUM OXIDES
    SCHWARTZ, KB
    PREWITT, CT
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1984, 45 (01) : 1 - 21
  • [39] STRUCTURAL AND ELECTRONIC-PROPERTIES OF STRAINED SI/GAAS HETEROSTRUCTURES
    PERESSI, M
    COLOMBO, L
    RESTA, R
    BARONI, S
    BALDERESCHI, A
    PHYSICAL REVIEW B, 1993, 48 (16): : 12047 - 12052
  • [40] STRUCTURAL AND ELECTRONIC-PROPERTIES OF LOW-DIMENSIONAL SOLIDS
    WHANGBO, MH
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1984, 188 (AUG): : 87 - INOR
12345