BANDS AND BONDS OF B-12

被引：71
作者：
LEE, S
BYLANDER, DM
KLEINMAN, L
机构：
[1] Department of Physics, University of Texas
来源：
PHYSICAL REVIEW B | 1990年 / 42卷 / 02期
关键词：
D O I：
10.1103/PhysRevB.42.1316
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Using an expansion of 2870 plane waves, we have performed ab initio calculations of the energy bands, equilibrium lattice constants and atomic positions, and cohesive energy of B12. We find an indirect gap of 1.427 eV and a direct gap of 1.780 eV. The lattice constants and atomic positions are in good agreement with x-ray data, and charge-density contour plots reveal strong intraicosahedral and interplanar intericosahedral bonding but weak intraplanar intericosahedral bonding. © 1990 The American Physical Society.
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页码：1316 / 1320
页数：5
相关论文
共 13 条
[1]   UBER DIE BILDUNG DER TETRAGONALEN BROMODIFIKATION DURCH SUBSTITUTION DER BERYLLIUMATOME IM GITTER DES BEB12 [J].
BECHER, HJ .
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1963, 321 (5-6) :217-223
[2]   UBER DAS BERYLLIUMBORID BEB12 MIT BETA-BOR-STRUKTUR [J].
BECHER, HJ .
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1960, 306 (5-6) :266-272
[3]  
BYLANDER DM, 1990, PHYS REV B, V42, P1400
[4]  
CHASE MW, 1985, J PHYS CHEM REF D S1, V1, P451
[5]   THE CRYSTAL STRUCTURE OF A SIMPLE RHOMBOHEDRAL FORM BORON [J].
DECKER, BF ;
KASPER, JS .
ACTA CRYSTALLOGRAPHICA, 1959, 12 (07) :503-506
[6]  
HOARD JL, 1967, CHEM BORON ITS COMPO, P25
[7]   SOME ELECTRICAL AND OPTICAL PROPERTIES OF SIMPLE RHOMBOHEDRAL BORON [J].
HORN, FH .
JOURNAL OF APPLIED PHYSICS, 1959, 30 (10) :1611-1612
[8]  
HORN JA, 1960, BORON SYNTHESIS STRU, P110
[9]  
KITTEL C, 1986, INTRO SOLID STATE PH, P55
[10]   THE HEATS OF COMBUSTION AND FORMATION OF BORON CARBIDE [J].
SMITH, D ;
DWORKIN, AS ;
VANARTSDALEN, ER .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1955, 77 (09) :2654-2656
12