A strategic high throughput search for identifying stable Li based half Heusler alloys for spintronics applications

Rohit Pathak; Parul R. Raghuvanshi; Amrita Bhattacharya

doi:10.1016/j.jmmm.2022.169244

A strategic high throughput search for identifying stable Li based half Heusler alloys for spintronics applications

Rohit Pathak
, Parul R. Raghuvanshi
, Amrita Bhattacharya

Materials Theory

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

In this work, high throughput DFT calculations are performed on the alkali metal-based half Heusler alloys; LiY_pY_1−p^′S (Y, Y^′ = V, Cr, Mn, Fe, Co, Ni and p = 0, 0.25, 0.5, 0.75, 1). Starting with 243 structural replica, systematic filters are designed to select the energetically and vibrationally favorable compositions by considering the contributions stemming from the magnetic alignments of the ions. Thereby, 26 dynamically stable magnetic compositions are identified, of which 10 are found to be ferromagnetic (FM), 4 antiferromagnetic (AFM) and 12 ferrimagnetic (FiM). 4 FM and 8 FiM ones are found to show 100 % spin polarization. Further, tetragonal distortion is found to be present in 4 FM, 3 FiM and 4 AFM compositions, which indicates the possibility of easy-axis magnetocrystalline anisotropy. The ferromagnetic LiFe_0.5Mn_0.5S and antiferromagnetic LiFeS are found to have the most prominent easy-axis magnetocrystalline anisotropy.

Original language	English
Article number	169244
Journal	Journal of Magnetism and Magnetic Materials
Volume	553
DOIs	https://doi.org/10.1016/j.jmmm.2022.169244
State	Published - Jul 1 2022

Funding

AB acknowledges the funding received as IIT B seed, India grant project ( RD/0517-IRCCSH0-043 ), SERB ECRA project, India ( ECR/2018/002356 ) and BRNS regular grant, India ( BRNS/37098 ). The high performance computational facilities viz. Aron (AbCMS lab, IITB), Dendrite (MEMS dept., IITB), and Spacetime, IITB and CDAC Pune (Param Yuva-II) are acknowledged for providing the computational hours.

Keywords

Half Heusler alloys
Halfmetalicity
Highthroughput DFT
Perpendicular magnetic anisotropy
Spintronics

Access to Document

10.1016/j.jmmm.2022.169244

Cite this

@article{62885c9aab604d7ea05d7fa170bb5932,

title = "A strategic high throughput search for identifying stable Li based half Heusler alloys for spintronics applications",

abstract = "In this work, high throughput DFT calculations are performed on the alkali metal-based half Heusler alloys; LiYpY1−p′S (Y, Y′ = V, Cr, Mn, Fe, Co, Ni and p = 0, 0.25, 0.5, 0.75, 1). Starting with 243 structural replica, systematic filters are designed to select the energetically and vibrationally favorable compositions by considering the contributions stemming from the magnetic alignments of the ions. Thereby, 26 dynamically stable magnetic compositions are identified, of which 10 are found to be ferromagnetic (FM), 4 antiferromagnetic (AFM) and 12 ferrimagnetic (FiM). 4 FM and 8 FiM ones are found to show 100 \% spin polarization. Further, tetragonal distortion is found to be present in 4 FM, 3 FiM and 4 AFM compositions, which indicates the possibility of easy-axis magnetocrystalline anisotropy. The ferromagnetic LiFe0.5Mn0.5S and antiferromagnetic LiFeS are found to have the most prominent easy-axis magnetocrystalline anisotropy.",

keywords = "Half Heusler alloys, Halfmetalicity, Highthroughput DFT, Perpendicular magnetic anisotropy, Spintronics",

author = "Rohit Pathak and Raghuvanshi, \{Parul R.\} and Amrita Bhattacharya",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

year = "2022",

month = jul,

day = "1",

doi = "10.1016/j.jmmm.2022.169244",

language = "English",

volume = "553",

journal = "Journal of Magnetism and Magnetic Materials",

issn = "0304-8853",

publisher = "Elsevier",

}

TY - JOUR

T1 - A strategic high throughput search for identifying stable Li based half Heusler alloys for spintronics applications

AU - Pathak, Rohit

AU - Raghuvanshi, Parul R.

AU - Bhattacharya, Amrita

PY - 2022/7/1

Y1 - 2022/7/1

N2 - In this work, high throughput DFT calculations are performed on the alkali metal-based half Heusler alloys; LiYpY1−p′S (Y, Y′ = V, Cr, Mn, Fe, Co, Ni and p = 0, 0.25, 0.5, 0.75, 1). Starting with 243 structural replica, systematic filters are designed to select the energetically and vibrationally favorable compositions by considering the contributions stemming from the magnetic alignments of the ions. Thereby, 26 dynamically stable magnetic compositions are identified, of which 10 are found to be ferromagnetic (FM), 4 antiferromagnetic (AFM) and 12 ferrimagnetic (FiM). 4 FM and 8 FiM ones are found to show 100 % spin polarization. Further, tetragonal distortion is found to be present in 4 FM, 3 FiM and 4 AFM compositions, which indicates the possibility of easy-axis magnetocrystalline anisotropy. The ferromagnetic LiFe0.5Mn0.5S and antiferromagnetic LiFeS are found to have the most prominent easy-axis magnetocrystalline anisotropy.

AB - In this work, high throughput DFT calculations are performed on the alkali metal-based half Heusler alloys; LiYpY1−p′S (Y, Y′ = V, Cr, Mn, Fe, Co, Ni and p = 0, 0.25, 0.5, 0.75, 1). Starting with 243 structural replica, systematic filters are designed to select the energetically and vibrationally favorable compositions by considering the contributions stemming from the magnetic alignments of the ions. Thereby, 26 dynamically stable magnetic compositions are identified, of which 10 are found to be ferromagnetic (FM), 4 antiferromagnetic (AFM) and 12 ferrimagnetic (FiM). 4 FM and 8 FiM ones are found to show 100 % spin polarization. Further, tetragonal distortion is found to be present in 4 FM, 3 FiM and 4 AFM compositions, which indicates the possibility of easy-axis magnetocrystalline anisotropy. The ferromagnetic LiFe0.5Mn0.5S and antiferromagnetic LiFeS are found to have the most prominent easy-axis magnetocrystalline anisotropy.

KW - Half Heusler alloys

KW - Halfmetalicity

KW - Highthroughput DFT

KW - Perpendicular magnetic anisotropy

KW - Spintronics

UR - https://www.scopus.com/pages/publications/85126840718

U2 - 10.1016/j.jmmm.2022.169244

DO - 10.1016/j.jmmm.2022.169244

M3 - Article

AN - SCOPUS:85126840718

SN - 0304-8853

VL - 553

JO - Journal of Magnetism and Magnetic Materials

JF - Journal of Magnetism and Magnetic Materials

M1 - 169244

ER -

A strategic high throughput search for identifying stable Li based half Heusler alloys for spintronics applications

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this