Polaronic Hole Trapping in Doped BaBiO3

被引:100
作者
Franchini, C. [1 ,2 ]
Kresse, G. [1 ,2 ]
Podloucky, R. [2 ,3 ]
机构
[1] Univ Vienna, Fac Phys, A-1090 Vienna, Austria
[2] Ctr Computat Mat Sci, A-1090 Vienna, Austria
[3] Univ Vienna, Inst Phys Chem, A-1090 Vienna, Austria
关键词
METAL-SEMICONDUCTOR TRANSITION; INSULATOR; SUPERCONDUCTIVITY; BAPB1-XBIXO3; BA1-XKXBIO3;
D O I
10.1103/PhysRevLett.102.256402
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The present ab initio study shows that in BaBiO3, Bi3+ sites can trap two holes from the valence band to form Bi5+ cations. The trapping is accompanied by large local lattice distortions; therefore the composite particle consisting of the electronic hole and the local lattice phonon field forms a polaron. Our study clearly shows that even sp elements can trap carriers at lattice sites, if local lattice relaxations are sufficiently large to screen the localized hole. The derived model describes all relevant experimental results, and settles the issue of why hole-doped BaBiO3 remains semiconducting upon moderate hole doping.
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页数:4
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共 26 条
[1]   Small-polaron excitations in Ba1-xKxBiO3 studied by optical reflectivity measurements -: art. no. 125103 [J].
Ahmad, J ;
Uwe, H .
PHYSICAL REVIEW B, 2005, 72 (12)
[2]   Electric field effect in correlated oxide systems [J].
Ahn, CH ;
Triscone, JM ;
Mannhart, J .
NATURE, 2003, 424 (6952) :1015-1018
[3]   A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377
[4]   Topological doping of a three-dimensional Peierls system:: Predicted structure of doped BaBiO3 -: art. no. 174108 [J].
Bischofs, IB ;
Allen, PB ;
Kostur, VN ;
Bhargava, R .
PHYSICAL REVIEW B, 2002, 66 (17) :1-5
[5]   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
[6]   Murderous hairpins [J].
Clark, S .
NATURE REVIEWS CANCER, 2001, 1 (01) :5-5
[7]   CRYSTAL-STRUCTURE OF BA2BI3+BI5+O6 [J].
COX, DE ;
SLEIGHT, AW .
SOLID STATE COMMUNICATIONS, 1976, 19 (10) :969-973
[8]   Valence-skipping compounds as positive-U electronic systems [J].
Harrison, Walter A. .
PHYSICAL REVIEW B, 2006, 74 (24)
[9]   Metal-insulator transitions [J].
Imada, M ;
Fujimori, A ;
Tokura, Y .
REVIEWS OF MODERN PHYSICS, 1998, 70 (04) :1039-1263
[10]   THE DENSITY FUNCTIONAL FORMALISM, ITS APPLICATIONS AND PROSPECTS [J].
JONES, RO ;
GUNNARSSON, O .
REVIEWS OF MODERN PHYSICS, 1989, 61 (03) :689-746