First-Principles investigations into electronic, magnetic, elastic, and optical phenomena in SmCrO3: Towards spintronic and magnetic storage applications

被引：0

作者：

AL-Jallad R.S. ^{[1
]}

Samih A. ^{[2
]}

Abu-Jafar M.S. ^{[1
]}

Farout M. ^{[1
]}

El Fdil R. ^{[2
]}

Fadil Z. ^{[2
]}

Salmani E. ^{[2
]}

Raorane C.J. ^{[3
]}

Mousa A.A. ^{[4
,5
]}

Erum N. ^{[6
]}

机构：

[1] Department of Physics, An-Najah National University, Nablus

[2] Faculty of Sciences, Laboratoire de Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Mohammed V University in Rabat

[3] School of Chemical Engineering, Yeungnam University, Gyeongsan

[4] Middle East University, Amman

[5] Applied Science Research Center, Applied Science Private University, Amman

[6] Institute of Physics, Bahauddin Zakariya University, Multan

来源：

Journal of Molecular Structure | 2024年 / 1316卷

基金：

新加坡国家研究基金会;

关键词：

DFT; Elastic; Electronic; Half-Metallic; Magnetic; mBJ-GGA-PBE;

D O I：

10.1016/j.molstruc.2024.139040

中图分类号：

学科分类号：

摘要：

Using a thorough DFT analysis, this work investigates the electronic, magnetic, elastic, and optical phenomena in the cubic and orthorhombic phases of SmCrO3. The study explores the distinct qualities of both phases, such as their electronic features, magnetic behaviors, and elastic responses, using the GGA-PBE and mBJ-GGA-PBE methodologies. The study highlights the potential of SmCrO3 cubic and orthorhombic structures in spintronics and magnetic device applications by confirming their half-metallic nature. A deeper understanding of the electronic structure and magnetic stability of the materials results from the intricate interplay of spin effects and thorough investigation of magnetic interactions. © 2024 Elsevier B.V.

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