ELECTRONIC, MAGNETIC AND STRUCTURAL PROPERTIES OF TC-, TI-, CU- AND HF-DOPED MGO AND SRO OXIDES
Lalmuanawma Chhangte1, Lalnunpuia2,*, Lalrintluanga Sailo3, Lawrence Zonunmawia3, Remlalsiama3, Zaithanzauva Pachuau4, Malsawmtluanga5, T Malsawmtluanga1
1Department of Physics, Lunglei Govt. College, Lunglei, Mizoram, India
2Department of Physics, Govt. Champhai College, Champhai, Mizoram, India
3Department of Physics, Govt. Zirtiri Res. Sc. College, Aizawl, Mizoram, India
4Department of Physics, Mizoram University, Aizawl, Mizoram, India
5Research Scholar, Mizoram University, Aizawl, Mizoram, India
*Corresponding Author

Abstract

This study presents a first-principles investigation of the structural, electronic, and magnetic properties of Tc-, Ti-, Cu-, and Hf-doped MgO and SrO using density functional theory within the GGA-PBE framework. A 2×2×2 supercell approach corresponding to 12.5% doping concentration was employed to analyze the effect of transition metal substitution on non-magnetic host oxides. Structural optimization confirms the stability of all doped systems with minimal lattice distortion. Electronic structure analysis reveals that pristine MgO and SrO are wide band gap insulators, whereas doping introduces impurity states near the Fermi level, leading to spin polarization. All studied compounds exhibit half-metallic ferromagnetism characterized by asymmetric spin channels. The calculated magnetic moments are 1 μB for Tc- and Cu-doped systems and 2 μB for Ti- and Hf-doped systems. Curie temperature estimation indicates higher thermal stability for Ti- and Hf-doped compounds (~385 K) compared to Tc- and Cu-doped systems (~204 K). These results highlight the potential of Ti- and Hf-doped oxides for room-temperature spintronic applications.

Citation details of the article



Journal: International Journal of Applied Mathematics
Journal ISSN (Print): ISSN 1311-1728
Journal ISSN (Electronic): ISSN 1314-8060
Volume: 36
Issue: 4
Year: 2023

DOI: 10.12732/ijam.v36i4.13

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