Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides

Wen-Hui Xie, Ya-Qiong Xu, and Bang-Gui Liu∗

Institute of Physics & Center of Condensed Matter Physics,

Chinese Academy of Sciences, Beijing 100080, P. R. China

D. G. Pettifor

Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, UK

(Dated: February 2, 2008)


Abstract:

An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent half-metallic ferromagnets with large halfmetallic gaps (up to 0.88 eV). They are mechanically stable and approximately 0.31-0.53 eV per formula unit higher in total energy than the corresponding nickel-arsenide ground-state phases, and therefore would be grown epitaxially in the form of films and layers thick enough for spintronic applications. 

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https://arxiv.org/pdf/cond-mat/0308463.pdf