Ab initio investigation of the structural and unusual electronic properties of α-CuSe (klockmannite)

doi:10.1088/1674-1056/22/12/127102

Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (12): 127102-127102.doi: 10.1088/1674-1056/22/12/127102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Ab initio investigation of the structural and unusual electronic properties of α-CuSe (klockmannite)

Ali Reza Shojaei^{a b}, Zahra Nourbakhsh^a, Aminollah Vaez^a, Mohammad Dehghani^a

a Physics Department, Faculty of Science, University of Isfahan, 81746-73441 Isfahan, Iran;
b Physics Department, Technical and Vocational University-Mohajer Center, 81645-315 Isfahan, Iran

收稿日期:2013-05-21 修回日期:2013-06-17 出版日期:2013-10-25 发布日期:2013-10-25

Ab initio investigation of the structural and unusual electronic properties of α-CuSe (klockmannite)

Ali Reza Shojaei^{a b}, Zahra Nourbakhsh^a, Aminollah Vaez^a, Mohammad Dehghani^a

a Physics Department, Faculty of Science, University of Isfahan, 81746-73441 Isfahan, Iran;
b Physics Department, Technical and Vocational University-Mohajer Center, 81645-315 Isfahan, Iran

Received:2013-05-21 Revised:2013-06-17 Online:2013-10-25 Published:2013-10-25
Contact: Ali Reza Shojaei E-mail:Ali.r.shojaei@gmail.com

摘要/Abstract

摘要： In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the α-CuSe (klockmannite) using density functional theory. The studies in this work show that the best structural results, in comparison to the experimental values, belong to the PBEsol-GGA and WC-GGA functionals. However, the best results for the bulk modulus and density of states (DOSs) are related to the local density approximation (LDA) functional. Through utilized approaches, the LDA is chosen to investigate the electronic structure. The results of the electronic properties and geometric optimization of α-CuSe respectively show that this compound is conductive and non-magnetic. The curvatures of the energy bands crossing the Fermi level explicitly reveal that major charge carriers in CuSe are holes, whose density is estimated to be 0.86×10²² hole/cm³. In particular, the Fermi surfaces in the first Brillouin zone demonstrate interplane conductivity between (001) planes. Moreover, the charge carriers among them are electrons and holes simultaneously. The conductivity in CuSe is mainly due to the hybridization between the d orbitals of Cu atoms and the p orbitals of Se atoms. The former orbitals have the dual nature of localization and itinerancy.

关键词: klockmannite, α-CuSe, structural properties, electronic properties

Abstract: In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the α-CuSe (klockmannite) using density functional theory. The studies in this work show that the best structural results, in comparison to the experimental values, belong to the PBEsol-GGA and WC-GGA functionals. However, the best results for the bulk modulus and density of states (DOSs) are related to the local density approximation (LDA) functional. Through utilized approaches, the LDA is chosen to investigate the electronic structure. The results of the electronic properties and geometric optimization of α-CuSe respectively show that this compound is conductive and non-magnetic. The curvatures of the energy bands crossing the Fermi level explicitly reveal that major charge carriers in CuSe are holes, whose density is estimated to be 0.86×10²² hole/cm³. In particular, the Fermi surfaces in the first Brillouin zone demonstrate interplane conductivity between (001) planes. Moreover, the charge carriers among them are electrons and holes simultaneously. The conductivity in CuSe is mainly due to the hybridization between the d orbitals of Cu atoms and the p orbitals of Se atoms. The former orbitals have the dual nature of localization and itinerancy.

Key words: klockmannite, α-CuSe, structural properties, electronic properties

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.18.+y (Fermi surface: calculations and measurements; effective mass, g factor) 72.80.-r (Conductivity of specific materials)

Ali Reza Shojaei, Zahra Nourbakhsh, Aminollah Vaez, Mohammad Dehghani. Ab initio investigation of the structural and unusual electronic properties of α-CuSe (klockmannite)[J]. Chin. Phys. B, 2013, 22(12): 127102-127102.

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Ab initio investigation of the structural and unusual electronic properties of α-CuSe (klockmannite)

Ab initio investigation of the structural and unusual electronic properties of α-CuSe (klockmannite)

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