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.

引用

收藏

页数：4

相关论文

共 50 条

[31] Giant dielectric permittivity and electronic structure in (A3+, Nb5+) co-doped TiO2 (A = Al, Ga and In) [J].

Tuichai, Wattana ;

Danwittayakul, Supamas ;

Srepusharawoot, Pornjuk ;

Thongbai, Prasit ;

Maensiri, Santi .

CERAMICS INTERNATIONAL, 2017, 43 :S265-S269

[32] Electronic structure and properties of transition metal complexes MCH2 and M5CH2 (M=Fe,Ni,Cu;) by density functional methods [J].

Sosa, RM ;

Gardiol, P .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1997, 394 (2-3) :249-258

[33] Structural, mechanical and electronic properties of orthorhombic Nb2X4Si5 (X=V, Nb, Ta, Cr, Mo, W) compounds from first-principles calculations [J].

Xu, Xia ;

Zeng, Wei ;

Hong, Dan ;

Liu, Qi-Jun ;

Liu, Zheng-Tang ;

Huang, Xing-Yong .

COMPUTATIONAL CONDENSED MATTER, 2023, 35

[34] Atomistic and electronic structure of (X2O3)n nanoclusters; n=1-5, X = B, Al, Ga, In and Tl [J].

Woodley, Scott M. .

PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2011, 467 (2131) :2020-2042

[35] Synthesis, crystal and electronic structure of the new sodium chain sulfido cobaltates(II), Na3CoS3 and Na5[CoS2]2( Br) [J].

Stueble, Pirmin ;

Kaegi, Jan P. ;

Roehr, Caroline .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 2016, 71 (12) :1177-1189

[36] Density functional calculations of the electronic structure and optical properties of the ternary carbides Al4SiC4 and Al4Si2C5 [J].

Hussain, Altaf ;

Aryal, Sitaram ;

Rulis, Paul ;

Choudhry, M. Arshad ;

Ching, W. Y. .

PHYSICAL REVIEW B, 2008, 78 (19)

[37] Synthesis, Molecular Structure and Theoretical Investigation of Optical and Electronic Properties of New Crystalline Polymer: [(C6H5NH3)2Cd(SCN)2Cl2]n [J].

Jabbar, Rahma ;

Kamoun, Slaheddine .

JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS, 2020, 30 (03) :649-657

[38] Synthesis, Molecular Structure and Theoretical Investigation of Optical and Electronic Properties of New Crystalline Polymer: [(C6H5NH3)2Cd(SCN)2Cl2]n [J].

Rahma Jabbar ;

Slaheddine Kamoun .

Journal of Inorganic and Organometallic Polymers and Materials, 2020, 30 :649-657

[39] Periodic DFT plus D Molecular Modeling of the Zn-MOF-5(100)/(110)TiO2 Interface: Electronic Structure, Chemical Bonding, Adhesion, and Strain [J].

Zasada, Filip ;

Piskorz, Witold ;

Grybos, Joanna ;

Sojka, Zbigniew .

JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (17) :8971-8981

[40] Experimental and theoretical investigation of the molecular and electronic structure of 5-(4-aminophenyl)-4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine [J].

Ozdemir, Namik ;

Dincer, Muharrem ;

Cukurovali, Alaaddin ;

Buyukgungor, Orhan .

JOURNAL OF MOLECULAR MODELING, 2009, 15 (12) :1435-1445

← 1 2 3 4 5 →