Electron localization from the combined exact diagonalization - ab initio approach

被引：0
|
作者：
Spalek, J [1 ]
Rycerz, A [1 ]
Podsiadly, R [1 ]
机构：
[1] Jagiellonian Univ, Inst Phys, Reymonta 4, PL-30059 Krakow, Poland
来源：
PHYSICA B-CONDENSED MATTER | 2002年 / 312卷
关键词：
exact diagonalization; ab initio approach; correlated nanoscopic systems;
D O I：
10.1016/S0921-4526(01)01534-4
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Exact ground state properties are presented by combining the exact diagonalization of the Hamiltonian (including all hopping integrals and all two-site interactions) with ab initio optimization of the single-particle (Wannier) functions. Such a procedure is carried out for linear systems up to N = 12 atoms. We study the system evolution as a function of lattice parameters. Electrons are essentially localized for the interatomic distance R > 2.2 Angstrom. The statistical distribution evolves from the Fermi-liquid limit (at R similar to 1-2 Angstrom) to continuous momentum distribution for R > 2.2 Angstrom. The Mott and the Hubbard criteria of localization are compared. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：542 / 544
页数：3
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