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

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

Ali Reza Shojaeia b, Zahra Nourbakhsha, Aminollah Vaeza, Mohammad Dehghania
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
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.
Keywords:  klockmannite      α-CuSe      structural properties      electronic properties  
Received:  21 May 2013      Revised:  17 June 2013      Published:  25 October 2013
PACS:  71.20.-b (Electron density of states and band structure of crystalline solids)  
  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)  
Corresponding Authors:  Ali Reza Shojaei     E-mail:

Cite this article: 

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

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