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

作者：Shojaei Ali Reza^*; Nourbakhsh Zahra; Vaez Aminollah; Dehghani Mohammad

来源：Chinese Physics B, 2013, 22(12): 127102.

DOI：10.1088/1674-1056/22/12/127102

• klockmannite
• alpha-CuSe
• structural properties
• electronic properties

In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the a-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 alpha-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 x 10(22) hole/cm(3). 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.

• 出版日期2013-12