Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations

doi:10.1088/1674-1056/20/7/077101

Abstract Several rocksalt Sr₄X₃N (X=O, S, Se, and Te) are predicted to be potential half-metallic ferromagnets free of transition-metal and rare-earth elements by performing the first-principles calculations. Then their magnetic properties, such as the half metallicity and the crystal-cell magnetic moments are investigated. The Sr₄X₃N possibly have higher Curie temperatures and have more stable half metallicity than the Sr₄X₃C. Their crystal-cell magnetic moments are all 1.00 μ_B. The crystal-cell magnetic moments and the half metallicity arise mainly from the N ions. The main mechanism is the strong covalent interaction leading to the sp² hybridized orbitals in the Sr₄X₃N. Then two Sr-5s and three N-2p electrons enter into three sp² hybridized orbitals. Among these five electrons, four electrons are paired and one is unpaired, so there are three spin-up electrons and two spin-down electrons in these sp² hybridized orbitals.

Keywords: half-metallic ferromagnets first-principles calculations crystal-cell magnetic moments

Received: 04 January 2011
Revised: 28 March 2011
Accepted manuscript online:

PACS:	71.15.-m	(Methods of electronic structure calculations)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

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Liu Jun(刘俊), Zhan Rui(詹瑞), Li Li(李丽), and Dong Hui-Ning(董会宁) Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations 2011 Chin. Phys. B 20 077101

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Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations

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