Prediction of half metallic properties in Heusler alloy based on density functional theory

By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the electronic and magnetic properties of Hg2CuTi-type Heusler alloy Ti2FeAl were investigated. The results reveal that a 100% spin polarization appears at Fermi level (εF) in Ti2FeAl, and is maintained during lattice range of 5.1Å~6.2Å. Ti2FeAl is one of stable Half-Metallic Ferromagnets (HMF) with a spin-minority gap of 0.5 eV at εF and total magnetic moment of 1μB per unit cell. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

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Propiedades electrónicas y estructurales del Ga1-xCrxAs

Revista de la Academia Colombiana de Ciencias Exactas Físicas y Naturales ◽

10.18257/raccefyn.516 ◽

2018 ◽

Vol 42 (162) ◽

pp. 26

Author(s):

Nasly Y. Martínez Velásquez ◽

Jairo Arbey Rodríguez Martínez

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Half Metallic ◽

El Sistema ◽

Quantum Espresso

Mediante el uso de principios basados en la teoría del funcional de la densidad - DFT (Density Functional Theory) se calcularon las propiedades electrónicas y estructurales del compuesto Ga1-xCrxAs. Empleando el método de ondas planas y la aproximación de pseudopotenciales atómicos ultra suaves se resolvieron las ecuaciones de Kohn-Sham. Para la energía de intercambio y correlación se empleó la aproximación de gradiente generalizado, dentro de la parametrización de Perdew-Burke-Ernzerhof (PBE) tal como está implementada en el código computacional Quantum-Espresso. Al dopar GaAs con impurezas de Cr, el sistema exhibe un comportamiento tipo half-metallic. Dicho material puede ser usado en espintrónica. © 2018. Acad. Colomb. Cienc. Ex. Fis. Nat.

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Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.1015.377 ◽

2014 ◽

Vol 1015 ◽

pp. 377-380

Author(s):

Tao Chen ◽

Ying Chen ◽

Yin Zhou ◽

Hong Chen

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Heusler Alloy ◽

Density Functional ◽

Magnetic Moments ◽

Surface States ◽

First Principles Calculations ◽

Half Metallicity ◽

Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

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Prediction of the Half-Metallic Properties of Zr2VZ (Z = Si, Ge, Sn, and Pb) Heusler Alloys Based on Density Functional Theory

Journal of Superconductivity and Novel Magnetism ◽

10.1007/s10948-015-3317-x ◽

2015 ◽

Vol 29 (2) ◽

pp. 493-500 ◽

Cited By ~ 4

Author(s):

H. Z. Li ◽

Yong-chun Gao ◽

X. T. Wang ◽

Li-ying Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Heusler Alloys ◽

Functional Theory ◽

Half Metallic

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Thermoelectric transport properties of (Ti1−cAlc)NiSn half-Heusler alloy

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06123a ◽

2020 ◽

Vol 22 (3) ◽

pp. 1566-1574 ◽

Cited By ~ 2

Author(s):

Daniel Rabin ◽

Theodora Kyratsi ◽

David Fuks ◽

Yaniv Gelbstein

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Ab Initio ◽

Transport Properties ◽

Heusler Alloy ◽

Density Functional ◽

Functional Theory ◽

Thermoelectric Transport ◽

Microstructure Evaluation ◽

Thermoelectric Transport Properties

The influence of Al on the thermoelectric properties of the half-Heusler (HH) TiNiSn compound is reported. The research combined ab initio density functional theory (DFT) calculations with experimental microstructure evaluation and measurements of the transport properties.

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Magnetic properties of cobalt single layer added on graphene: A density functional theory study

Modern Physics Letters B ◽

10.1142/s0217984914502625 ◽

2015 ◽

Vol 29 (02) ◽

pp. 1450262 ◽

Cited By ~ 2

Author(s):

M. Afshar ◽

H. Doosti

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Single Layer ◽

Magnetic Ordering ◽

Polarization Degree ◽

Generalized Gradient ◽

Functional Theory ◽

Half Metallic ◽

Cobalt Layer ◽

Ferromagnetic Ordering

In this paper, we have demonstrated magnetic ordering of single cobalt layer added on graphene using relativistic density functional theory at the level of generalized gradient approximation. We have shown that the single Co layer added on graphene show ferromagnetic ordering with perpendicular alignment to the graphene sheet. In the presence of spin-orbit coupling, a spin-polarization degree of about 92% was found for this quasi-two-dimensional magnetic system where it is shown a nearly half-metallic feature.

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