Electronic structure of Ta2NiSe5 as a candidate for excitonic insulators

被引：20
作者：
Kaneko, T. [1 ]
Toriyama, T. [1 ]
Konishi, T. [2 ]
Ohta, Y. [1 ]
机构：
[1] Chiba Univ, Dept Phys, Chiba 2638522, Japan
[2] Chiba Univ, Grad Sch Adv Integrat Sci, Chiba 2638522, Japan
来源：
26TH INTERNATIONAL CONFERENCE ON LOW TEMPERATURE PHYSICS (LT26), PTS 1-5 | 2012年 / 400卷
关键词：
DENSITY-FUNCTIONAL THEORY;
D O I：
10.1088/1742-6596/400/3/032035
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
We make the electronic structure calculations of Ta-2 NiSe5 known as a candidate for excitonic insulators where the semiconducting or semi-metallic ground state becomes unstable against the coherent formation of excitons. We use the generalized gradient approximation (GGA) in the density functional theory, where the Hubbard-type repulsive interaction U is taken into account (GGA+U). We find that the material has a very simple quasi-one-dimensional (1D) electronic structure which relates to the formation of excitons. From the calculated partial density of states, band dispersion and spatial distribution of charge densities, we find in the first approximation that the conduction band is configured by the Ta 1D chain and the valence band is configured by the Ni-Se 1D chain.
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页数：4
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