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

页码：542 / 544

页数：3

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