Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co2MSi (M=Ti,V,Cr)

2006/11/17 by Xing-Qiu Chen, R. Podloucky, P. Rogl · 1 citation
Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Heusler alloys: electronic and magnetic properties #Thermal Expansion and Ionic Conductivity #cond-mat.mtrl-sci

paper · pdf · doi:10.1063/1.2374672

J. Appl. Phys. (in press), 2006

arxiv created 2006/11/17 · openalex publication_date 2006/12/01 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

By means of density functional calculations, the magnetic and electronic properties and phase stabilities of the Heusler compounds Co2MSi (with M=Ti,V,Cr,Mn,Fe,Co,Ni) were investigated. Based on the calculated results, we predict the ferromagnetic phases of the compounds Co2TiSi, Co2VSi, and Co2CrSi to be half metals. Of particular interest is Co2CrSi because of its high density of majority-spin states at Fermi energy in combination with a reasonably high estimated Curie temperature of 747K. The compounds Co2TiSi and Co2VSi are thermodynamically stable, whereas Co2CrSi is of a metastable phase which might be stabilized by suitable experimental techniques.

Citations

• Search for Half-Metallic Compounds in Co2MnZ (Z=IIIb, IVb, Vb Element)
• Geometric, electronic, and magnetic structure ofCo2FeSi: Curie temperature and magnetic moment measurements and calculations
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
• Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

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• Engineering the electronic, magnetic, and gap-related properties of the quinternary half-metallic Heusler alloys