ELECTRONIC-STRUCTURE OF THE BAN+1PBNO3N+1 HOMOLOGOUS SERIES

被引:35
作者
MATTHEISS, LF
机构
[1] AT and T Bell Laboratories, Murray Hill
来源
PHYSICAL REVIEW B | 1990年 / 42卷 / 01期
关键词
D O I
10.1103/PhysRevB.42.359
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
A combination of linear augmented-plane-wave and tight-binding (TB) techniques has been applied to calculate the electronic band structures of selected members of the Ban+1PbnO3n+1 ho- mologous series. The results show that the two end members of this series, Ba2PbO4 (n=1) and BaPbO3 (n=), exhibit semiconducting and metallic properties, respectively. The calculated (1.7 eV) semiconductor gap in Ba2PbO4, which has the K2NiF4-type structure, is due to nearest-neighbor (sp) interactions between Pb(6s) and O(2p) orbitals at the apical sites. TB calculations for intermediate members of this series show that this gap vanishes for the n=3 phase, Ba4Pb3O10, yielding semimetallic behavior. A detailed analysis of the electronic properties of this system suggests related compounds that are promising candidates for high-temperature superconductivity. © 1990 The American Physical Society.
引用
收藏
页码:359 / 365
页数:7
相关论文
共 38 条
[1]   SUSCEPTIBILITY MEASUREMENTS SUPPORT HIGH-TC SUPERCONDUCTIVITY IN THE BA-LA-CU-O SYSTEM [J].
BEDNORZ, JG ;
TAKASHIGE, M ;
MULLER, KA .
EUROPHYSICS LETTERS, 1987, 3 (03) :379-385
[2]   POSSIBLE HIGH-TC SUPERCONDUCTIVITY IN THE BA-LA-CU-O SYSTEM [J].
BEDNORZ, JG ;
MULLER, KA .
ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1986, 64 (02) :189-193
[3]   SUPERCONDUCTIVITY AT 3.5-K IN BAPB0.75SB0.25O3 - WHY IS TC SO LOW [J].
CAVA, RJ ;
BATLOGG, B ;
ESPINOSA, GP ;
RAMIREZ, AP ;
KRAJEWSKI, JJ ;
PECK, WF ;
RUPP, LW ;
COOPER, AS .
NATURE, 1989, 339 (6222) :291-293
[4]   SUPERCONDUCTIVITY NEAR 30-K WITHOUT COPPER - THE BA0.6K0.4BIO3 PEROVSKITE [J].
CAVA, RJ ;
BATLOGG, B ;
KRAJEWSKI, JJ ;
FARROW, R ;
RUPP, LW ;
WHITE, AE ;
SHORT, K ;
PECK, WF ;
KOMETANI, T .
NATURE, 1988, 332 (6167) :814-816
[5]   NEW LAYER STRUCTURES IN THE LA-CU-O SYSTEM [J].
DAVIES, AH ;
TILLEY, RJD .
NATURE, 1987, 326 (6116) :859-861
[6]   STRUCTURAL AND TRANSPORT-PROPERTIES OF THE TRIPLE-LAYER COMPOUNDS BA4(PB1-XBIX)3O10 (0 LESS-THAN-OR-EQUAL-TO X LESS-THAN 0.3) [J].
FU, WT ;
ZANDBERGEN, HW ;
XU, Q ;
VANRUITENBEEK, JM ;
DEJONGH, LJ ;
VANTENDELOO, G .
SOLID STATE COMMUNICATIONS, 1989, 70 (12) :1117-1121
[7]   ELECTRONIC-STRUCTURE, PHOTOEMISSION, INVERSE PHOTOEMISSION, AND X-RAY-EMISSION SPECTRA OF SUPERCONDUCTING BA1-XKXBIO3 [J].
HAMADA, N ;
MASSIDDA, S ;
FREEMAN, AJ ;
REDINGER, J .
PHYSICAL REVIEW B, 1989, 40 (07) :4442-4452
[8]   HOLE SUPERCONDUCTIVITY IN OXIDES [J].
HIRSCH, JE ;
TANG, S .
SOLID STATE COMMUNICATIONS, 1989, 69 (10) :987-989
[9]   SYNTHESIS OF NEW BISMUTHATES, BA2-XCAXPBYBI1-YO4 [J].
KOURTAKIS, K ;
ROBBINS, M .
MATERIALS RESEARCH BULLETIN, 1989, 24 (10) :1287-1293
[10]   CRYSTAL SYMMETRIES OF PLANE-WAVE-LIKE FUNCTIONS .I. SYMMORPHIC SPACE GROUPS [J].
LUEHRMAN.AW .
ADVANCES IN PHYSICS, 1968, 17 (65) :1-&