Charge self-consistency in density functional theory combined with dynamical mean field theory: k-space reoccupation and orbital order

被引：28

作者：

Bhandary, Sumanta ^{[1
]}

Assmann, Elias ^{[1
,2
]}

Aichhorn, Markus ^{[2
]}

Held, Karsten ^{[1
]}

机构：

[1] TU Wien, Inst Solid State Phys, A-1040 Vienna, Austria

[2] Graz Univ Technol, Inst Theoret & Computat Phys, Petersgasse 16, A-8010 Graz, Austria

来源：

PHYSICAL REVIEW B | 2016年 / 94卷 / 15期

基金：

欧洲研究理事会; 奥地利科学基金会;

关键词：

ELECTRONIC-STRUCTURE CALCULATIONS; STRONGLY CORRELATED SYSTEMS; LOCALIZED WANNIER FUNCTIONS; INFINITE DIMENSIONS; TRANSITION; SPECTRA; OXIDES;

D O I：

10.1103/PhysRevB.94.155131

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study the effects of charge self-consistency within the combination of density functional theory (DFT; WIEN2K) with dynamical mean field theory (DMFT; W2DYNAMICS) in a basis of maximally localized Wannier orbitals. Using the example of two cuprates, we demonstrate that even if there is only a single Wannier orbital with fixed filling, a noteworthy charge redistribution can occur. This effect stems from a reoccupation of the Wannier orbital in k-space when going from the single, metallic DFT band to the split, insulating Hubbard bands of DMFT. We analyze another charge self-consistency effect beyond moving charge from one site to another: the correlation-enhanced orbital polarization in a freestanding layer of SrVO3.

引用

页数：9

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