STRUCTURAL AND DEFECT PROPERTIES OF HIGH-T(C) OXIDES DETERMINED BY ATOMISTIC LATTICE SIMULATION

被引：9

作者：

ALLAN, NL ^{[1
]}

BARAM, PS ^{[1
]}

GORMEZANO, A ^{[1
]}

MACKRODT, WC ^{[1
]}

机构：

[1] UNIV OXFORD,DEPT THEORET CHEM,OXFORD OX1 3UB,ENGLAND

来源：

JOURNAL OF MATERIALS CHEMISTRY | 1994年 / 4卷 / 06期

关键词：

D O I：

10.1039/jm9940400817

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：

Atomistic lattice simulations are used to study three sets of high-temperature superconducting cuprates. We concentrate on: (i) the crystal structure of the family of compounds RE2MCu2O6 (RE = La, Nd, Y; M = Ca, Sr, Ba); different members of this family have different cation orderings, and only those with divalent cations between the CuO5 pyramids appear to give rise to high-T(c) behaviour; (ii) the thermodynamic stability of the tetragonal 'infinite-layer' compounds MCuO2 (M = Mg, Ca, Sr, Ba), and the calculated defect chemistry of tetragonal CaCuO2 and SrCuO2; (iii) oxygen vacancy energies in YBa2Cu3O7 and YBa2Cu4O8. In each case the implications for the high-T(c) properties of these materials are discussed.

引用

页码：817 / 824

页数：8

共 59 条

[21] OXYGEN EXCESS AND SUPERCONDUCTIVITY AT 45 K IN LA2CACU2O6+Y [J].

FUERTES, A ;

OBRADORS, X ;

NAVARRO, JM ;

GOMEZROMERO, P ;

CASANPASTOR, N ;

PEREZ, F ;

FONTCUBERTA, J ;

MIRAVITLLES, C ;

RODRIGUEZCARVAJAL, J ;

MARTINEZ, B .

PHYSICA C, 1990, 170 (1-2) :153-160

[22]

FUJITA T, 1987, JPN J APPL PHYS, V26, pL386

[23] ABOUT OXOCUPRATES .15. CRYSTAL-STRUCTURE OF RARE-EARTH OXOCUPRATES - LA2CUO4, GD2CUO4 [J].

GRANDE, B ;

MULLERBUSCHBAUM, H ;

SCHWEIZER, M .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1977, 428 (01) :120-124

[24] STRUCTURE AND OXYGEN STOICHIOMETRY IN LA2-XSR1+XCU2O6-Y, ND2-XSR1+XCU2O6-Y, SM2-XSR1+XCU2O6-Y PHASES [J].

GRASMEDER, JR ;

WELLER, MT .

JOURNAL OF SOLID STATE CHEMISTRY, 1990, 85 (01) :88-99

[25] SUPERCONDUCTIVITY AT 18-K IN POTASSIUM-DOPED C-60 [J].

HEBARD, AF ;

ROSSEINSKY, MJ ;

HADDON, RC ;

MURPHY, DW ;

GLARUM, SH ;

PALSTRA, TTM ;

RAMIREZ, AP ;

KORTAN, AR .

NATURE, 1991, 350 (6319) :600-601

[26]

HEYRI EA, 1990, PHYSICA C, V170, P239

[27] A NEW FAMILY OF COPPER-OXIDE SUPERCONDUCTORS SRN+1CUNO2N+1+DELTA STABILIZED AT HIGH-PRESSURE [J].

HIROI, Z ;

TAKANO, M ;

AZUMA, M ;

TAKEDA, Y .

NATURE, 1993, 364 (6435) :315-317

[28] SINGLE-CRYSTAL STRUCTURE REFINEMENT OF A NONSUPERCONDUCTING COMPOUND CONTAINING OXIDIZED CUO2 SHEETS - ND1.7BI0.1SR0.9CA0.3CU2O6 [J].

HUANG, J ;

SLEIGHT, AW .

PHYSICA C, 1990, 169 (1-2) :169-173

[29] SINGLE-CRYSTAL GROWTH AND SUPERCONDUCTIVITY IN LA1.87CA1.13CU2O6 [J].

ISHII, T ;

WATANABE, T ;

KINOSHITA, K ;

MATSUDA, A .

PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS, 1991, 179 (1-3) :39-42

[30] COMPUTER MODELING STUDIES OF DEFECTS AND VALENCE STATES IN LA2CUO4 [J].

ISLAM, MS ;

LESLIE, M ;

TOMLINSON, SM ;

CATLOW, CRA .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1988, 21 (06) :L109-L117

← 1 2 3 4 5 6 →