Electronic Structures, Magnetism and Half-Metallicity of Quaternary Heusler Compounds FeMnCrZ (Z = Ga, In): A First-principles Study

Y. J. Jin

2018

Abstract

Electronic structures, magnetism and half-metallicity of quaternary Heusler compounds FeMnCrZ (Z = Ga, In) are investigated by the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA) and GGA+U schemes to the exchange-correlation potential. All three types of phases with different atomic orderings in the unit cell were considered for FeMnCrZ compounds, namely, type-I, II, and III phases. The equilibrium lattice constants of FeMnCrZ in the three types of phases are calculated. It is found that FeMnCrGa has a ground state in the type-I phase, whereas the ground state of FeMnCrIn is in the type-II phase. The ground states of FeMnCrGa and FeMnCrIn compounds are paramagnetic and ferrimagnetic, respectively. Both FeMnCrGa and FeMnCrIn compounds with the type-II phase are found to be nearly half-metals and the total magnetic moments follow the Slater-Pauling rule, Mt = Zt – 24 (μB). In the type-II phase, the minority-spin band gap of FeMnCrGa is larger than that of FeMnCrIn, suggesting that FeMnCrGa is more suitable than FeMnCrIn as a spin-injection electrode. It is shown that the GGA+U calculation increases the magnetic moments and the spin-splitting of the transition metal atoms for the compounds.

Paper Citation

in Harvard Style

Jin Y. (2018). Electronic Structures, Magnetism and Half-Metallicity of Quaternary Heusler Compounds FeMnCrZ (Z = Ga, In): A First-principles Study.In Proceedings of the International Workshop on Materials, Chemistry and Engineering - Volume 1: IWMCE, ISBN 978-989-758-346-9, pages 530-537. DOI: 10.5220/0007441105300537

in Bibtex Style

@conference{iwmce18,
author={Y. J. Jin},
title={Electronic Structures, Magnetism and Half-Metallicity of Quaternary Heusler Compounds FeMnCrZ (Z = Ga, In): A First-principles Study},
booktitle={Proceedings of the International Workshop on Materials, Chemistry and Engineering - Volume 1: IWMCE,},
year={2018},
pages={530-537},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0007441105300537},
isbn={978-989-758-346-9},
}

in EndNote Style

TY - CONF

JO - Proceedings of the International Workshop on Materials, Chemistry and Engineering - Volume 1: IWMCE,
TI - Electronic Structures, Magnetism and Half-Metallicity of Quaternary Heusler Compounds FeMnCrZ (Z = Ga, In): A First-principles Study
SN - 978-989-758-346-9
AU - Jin Y.
PY - 2018
SP - 530
EP - 537
DO - 10.5220/0007441105300537