Strain Control of the Tunable Physical Nature of a Newly Designed Quaternary Spintronic Heusler Compound ScFeRhP

Zongbin Chen,Yongchun Gao,Heju Xu,Habib Rozale

doi:10.3390/app8091581

Zongbin Chen, Yongchun Gao + Show 2 more

Open Access

https://doi.org/10.3390/app8091581

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Abstract

Recently, an increasing number of rare-earth-based equiatomic quaternary compounds have been reported as promising novel spintronic materials. The rare-earth-based equiatomic quaternary compounds can be magnetic semiconductors (MSs), spin-gapless semiconductors (SGSs), and half-metals (HMs). Using first-principle calculations, we investigated the crystal structure, density of states, band structure, and magnetic properties of a new rare-earth-based equiatomic quaternary Heusler (EQH) compound, ScFeRhP. The results demonstrated that ScFeRhP is a HM at its equilibrium lattice constant, with a total magnetic moment per unit cell of 1 μB. Furthermore, upon introduction of a uniform strain, the physical state of this compound changes with the following transitions: non-magnetic-semiconductor-(NMS) → MS → SGS → HM → metal. We believe that these results will inspire further studies on other rare-earth-based EQH compounds for spintronic applications.

Highlights

Since the first report on half-metal (HM) by Groot et al [1], various Heusler compounds have been verified by theoretical approaches and experiments to be HM materials
The compound exhibited transitions of its physic state (NMS → magnetic semiconductors (MSs) → spin-gapless semiconductors (SGSs) → HM → M), which implies that the magnetic properties and physic state (NMS → MS → SGS → HM → M), which implies that the magnetic properties and electronic structure could be widely changed by external tension or compression
A SGS feature electronic structure could be widely changed by external tension or compression

Summary

Introduction

Since the first report on half-metal (HM) by Groot et al [1], various Heusler compounds have been verified by theoretical approaches and experiments to be HM materials. Han et al [6] have investigated a novel equiatomic quaternary Heusler (EQH) alloy YRhTiGe, concluding that it is an HM with a ferromagnetic ground state They studied its mechanical anisotropy, as well as dependence on the direction of shear modulus and Young’s modulus in detail. The behavior is different for the spin-down electronic structure, and magnetic properties of a new rare-earth-containing EQH compound channel, exhibiting a zero-gap between these bands; corresponds to SGS. Rare two semiconductor-type band gaps are observed in both channels, corresponding to MS properties. Magnetic properties of a new rare-earth-containing EQH compound ScFeRhP. We calculated the band structure and magnetic properties of ScFeRhP by the plane-wave. The generalized gradient approximation (GGA) was used to calculate the exchange and correlation between electrons [13] using the scheme of Perdew-Burke-Ernzerhof

Structural Stability and Total Energy

Electronic Structure and Slater–Pauling Rule

According

Total density of of states densitiesofofstates states

Transitions of the Physical State under Uniform Strain

Conclusions