Electronic structure and magnetism in doped semiconducting half-Heusler compounds

Abstract

We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM${}_x$Y${}_{1-x}$Z) in a wide concentration range using local-spin density functional method in the framework of tight-binding linearized muffin tin orbital method(TB-LMTO) and supercell approach. Our calculations indicate that some of these compounds are not only ferromagnetic but also half-metallic and may be useful for spintronics applications. The electronic structure of the doped systems is analyzed with the aid of a simple model where we have considered the interaction between the dopant transition metal (M) and the valence band X-Z hybrid. We have shown that the strong X-d - M-d interaction places the M-d states close to the Fermi level with the M-t${}_{2g}$ states lying higher in energy in comparison to the M-e${}_g$ states. Depending on the number of available d-electrons, ferromagnetism is realized provided the d-manifold is partially occupied. The tendencies toward ferromagnetic(FM) or antiferromagnetic(AFM) behavior are discussed within Anderson-Hasegawa models of super-exchange and double-exchange. In our calculations for Mn doped NiTiSn, the strong preference for FM over AFM ordering suggests a possible high Curie temperature for these systems.

14 pages, 6 figures

References in corpus (9)

• High Temperature Ferromagnetism with Giant Magnetic Moment in Transparent Co-doped SnO2-d
• Origin and Properties of the Gap in the Half-Ferromagnetic Heusler Alloys
• Electronic Structure of Sr_2FeMoO_6
• Theory of Diluted Magnetic Semiconductor Ferromagnetism
• Unconventional carrier-mediated ferromagnetism above room temperature in ion-implanted (Ga, Mn)P:C
• A new class of magnetic materials: Sr2FeMoO6 and related compounds
• Electronic structure and magnetism of Mn doped GaN
• Ferromagnetism in Mn doped GaAs due to substitutional-interstitial complexes
• Co-doped LaLa1-xSrxTiO3-d : A Diluted Magnetic Oxide System with High Curie Temperature

Cited by in corpus (3)

• Half-Heusler Compounds: Promising Materials For Mid-To-High Temperature Thermoelectric Conversion
• Band structure and transport studies of half Heusler compound DyPdBi: An efficient thermoelectric material
• Development of half metallicity within mixed magnetic phase of Cu${}_{1-x}$Co${}_x$MnSb alloy