Eur. Phys. J. B 72, 367-373 (2009)
https://doi.org/10.1140/epjb/e2009-00350-9

Phase transition and electronic structure of Zn_1-xMn_x Se (x = 0 and 0.25) under high pressure

¹ Surface Physics Laboratory (National Key Laboratory), Fudan University, 200433, Shanghai, P.R. China
² Department of Physics and Astronomy, University of California, Irvine, 92697-4575 California, USA

Corresponding author: ^a zyang@fudan.edu.cn

Received: 4 August 2009
Revised: 9 September 2009
Published online: 17 October 2009

Abstract

High-pressure phase transition and electronic structure of Zn_1-xMn_xSe (x = 0 and 0.25) were calculated by using a first-principles method based on density functional theory. Zn_0.75Mn_0.25Se was found to be antiferromagnetic in both normal and high pressure states. Our calculated values of critical pressures are in good agreement with experimental results. The reduced enthalpy barriers along transition path in Zn_0.75Mn_0.25Se can explain well the fact that the transition pressure of Zn_0.75Mn_0.25Se is lower than that of pure ZnSe. More fundamentally, this stems from flexibility of Mn-3d orbitals in the transition state. The change of electronic structure from semiconductors to metals, accompanying the structural transition, was ascribed to appearance of extended 4s electrons of Zn/Mn atoms.