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Room-temperature half-metallicity in La(Mn,Zn)AsO alloy via element substitutions
Xingxing Li1, Xiaojun Wu, Jinlong Yang
1Hefei National Laboratory for Physical Science at the Microscale, ‡CAS Key Laboratory of Materials for Energy Conversion and Department of Materials Science and Engineering, and §Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
Abstract:
Exploring half-metallic materials with high Curie temperature, wide half-metallic gap, and large magnetic anisotropy energy is one of the effective solutions to develop high-performance spintronic devices. Using first-principles calculations, we design a practicable half-metal based on a layered La(Mn0.5Zn0.5)AsO alloy via element substitutions. At its ground state, the pristine La(Mn0.5Zn0.5)AsO alloy is an antiferromagnetic semiconductor. Either hole doping via (Ca(2+)/Sr(2+),La(3+)) substitutions or electron doping via (H(-)/F(-),O(2-)) substitutions in the [LaO](+) layer induce half-metallicity in the La(Mn0.5Zn0.5)AsO alloy. The half-metallic gap is as large as 0.74 eV. Monte Carlo simulations based on the Ising model predict a Curie temperature of 475 K for 25% Ca doping and 600 K for 50% H doping, respectively. Moreover, the quasi two-dimensional structure endows the doped La(Mn,Zn)AsO alloy a sizable magnetic anisotropy energy with the magnitude of at least one order larger than those of Fe, Co, and Ni bulks.
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