First principles study of RbVF3: A spin gapless semiconductor under high pressure

Huang, Hongkun; Jiang, Zhenyi; Yang, Juntao; Xiong, Yong‐Chen; He, Ze-Dong; Zhu, Zhan-Wu; Laref, A.

doi:10.1016/j.cjph.2019.01.010

Cited by 9 publications

(2 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The elastic constant of the materials was studied using DFT calculations under high pressure. [43,44] For cubic structure under pressure, the mechanical stability condition is given below [45] :…”

Section: Mechanical and Dynamical Propertiesmentioning

confidence: 99%

Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

Paudel

Kaphle

Batouche

et al. 2020

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The half-metallicity of Heusler alloys is quite sensitive to high pressure and disorder. To understand this phenomenon better, we systematically studied the half-metallic nature, magnetism, phonon, and thermomechanical properties of FeCrTe and FeCrSe Heusler alloys under high pressure using ab initio calculations based on density functional theory. The ground-state lattice constants for FeCrTe and FeCrSe alloys are 5.93 and 5.57 Å, respectively, consistent with available theoretical results. Formation energy, cohesive energy, elastic constants, and phonon dispersion confirmed that both compounds are thermodynamically and mechanically stable. The FeCrTe and FeCrSe alloys showed a half-metallic character with a band gap of 0.68 and 0.58 eV at 0 GPa pressure, respectively, and magnetic moments of 2.01 μ B for both alloys, using generalized gradient approximation (GGA) approximation. FeCrTe alloy changes from metallic to half-metallic above 30 GPa pressure using GGA + U. The elastic properties were scrutinized, and it was found that, at 0 GPa pressure, FeCrTe is ductile, and FeCrSe is brittle. Under pressure, FeCrSe becomes brittle above 10 GPa pressure. Average sound velocity V m , Debye temperature Ɵ D , and heat capacity C V were predicted under pressure. These outcomes will improve the integration of Fe-based half-Heusler alloys in spintronic devices.

show abstract

Section: Mechanical and Dynamical Propertiesmentioning

confidence: 99%

Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

Paudel

Kaphle

Batouche

et al. 2020

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…For SGS materials, in the past few years, many novel electronic and thermophysical properties have deeply attracted researchers' attention and are expected to be applied in future spintronic devices [2]. The mobility of carriers, which includes full spin-polarized electrons and holes [3], is higher than that of the classical semiconductors or half-metallic ferromagnetisms (HMFs) [4]. Owing to this "ideal" spin-polarized electrons and holes, SGS can create a spontaneous transition of electrons from the valence band to the conduction band without any threshold energy [5].…”

Section: Introductionmentioning

confidence: 99%

High-Pressure-Induced Transition from Ferromagnetic Semiconductor to Spin Gapless Semiconductor in Quaternary Heusler Alloy VFeScZ (Z = Sb, As, P)

et al. 2019

View full text Add to dashboard Cite

In this paper, the structure and the electronic and magnetic properties of VFeScZ (Z = Sb, As, P) series alloys are systematically studied based on the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA) calculation within the first-principles density functional theory. The results showed that VFeScSb and VFeScP are ferromagnetic semiconductors and VFeScAs exhibits half-metallic ferromagnetism under zero pressure. As the pressure increases, the narrow indirect gap of VFeScZ (Z = Sb, As, P) alloy gradually decreases, and gets close to zero, leading to spin gapless semiconductor (SGS) transition. The pressure phase transition point of VFeScSb, VFeScAs, and VFeScP alloy is 132 GPa, 58 GPa, and 32 GPa, respectively. As a result, the pressure effect provides an opportunity to tune the electronic properties of the alloys by external pressure. The present findings provide a technical method for us to actually use the Heusler alloy SGS.

show abstract

Origin of semiconductor and half‐metallic behaviors in the perovskite materials RbXF₃ (X = Co, Mn, Fe or V): A GGA + U approach

Idrissi,

Jabar,

Bahmad

2024

Int J of Quantum Chemistry

View full text Add to dashboard Cite

In this paper, we study and discuss the structural, and electronic properties of the RbXF3 (X = Co, Mn, V or Fe) Perovskite Materials using the Density Functional Theory (DFT). Also, the origin of both semi‐conductor (SM) and half‐metallic (HM) characters have been outlined. The density functional theory (DFT) has been applied to illustrate the physical properties of the RbXF3 (X = Co, Mn, Fe or V) perovskite materials. The generalized gradient approximation introduced by Perdew–Burke and Ernzerhof (GGA‐PBE) with Hubbard correction has been used for modeling the physical properties of the RbXF3 (X = Co, Mn, V or Fe) perovskite compounds. The total and partial densities of states of each solar perovskite RbVF3 (X = Co, Mn, Fe or V) material have been illustrated and discussed. In addition, the contribution of the different elements: Rb, Co, Mn, Fe, V and F, has been investigated revealing the most contributing ones in the valance and conduction bands. The magnetic behavior of the studied solar perovskites RbVF3 (X = Co, Mn, Fe or V) materials, has been outlined. It is found that the perovskites RbCoF3 and RbFeF3 are half‐metallic, while the materials RbMnF3 and RbVF3 exhibit a semi‐conductor behavior.

show abstract

First principles study of RbVF3: A spin gapless semiconductor under high pressure

Cited by 9 publications

References 20 publications

Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

High-Pressure-Induced Transition from Ferromagnetic Semiconductor to Spin Gapless Semiconductor in Quaternary Heusler Alloy VFeScZ (Z = Sb, As, P)

Origin of semiconductor and half‐metallic behaviors in the perovskite materials RbXF₃ (X = Co, Mn, Fe or V): A GGA + U approach

Contact Info

Product

Resources

About

First principles study of RbVF3: A spin gapless semiconductor under high pressure

Cited by 9 publications

References 20 publications

Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

High-Pressure-Induced Transition from Ferromagnetic Semiconductor to Spin Gapless Semiconductor in Quaternary Heusler Alloy VFeScZ (Z = Sb, As, P)

Origin of semiconductor and half‐metallic behaviors in the perovskite materials RbXF3 (X = Co, Mn, Fe or V): A GGA + U approach

Contact Info

Product

Resources

About

Origin of semiconductor and half‐metallic behaviors in the perovskite materials RbXF₃ (X = Co, Mn, Fe or V): A GGA + U approach