A deep dive into cation-modified structural, mechanical, magneto‑electronic, and thermophysical properties of MAlO3 (M = Ca, Sr, Ba, and Ra): First-principles investigation
This article presents a first-principles investigation of structural, mechanical, thermophysical, and magneto-electronic properties of MAlO3 (M = Ca, Sr, Ba, and Ra) perovskites, which have not yet been synthesized experimentally. The ground state energies derived from structural optimizations imply...
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Elsevier
2025-03-01
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| author | Asif Hosen Md. Rafiqul Islam Ahmad A. Mousa Mohammed S. Abu-Jafar |
| author_facet | Asif Hosen Md. Rafiqul Islam Ahmad A. Mousa Mohammed S. Abu-Jafar |
| author_sort | Asif Hosen |
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| description | This article presents a first-principles investigation of structural, mechanical, thermophysical, and magneto-electronic properties of MAlO3 (M = Ca, Sr, Ba, and Ra) perovskites, which have not yet been synthesized experimentally. The ground state energies derived from structural optimizations imply that SrAlO3, BaAlO3, and RaAlO3 have stable ferromagnetic phases as opposed to non-magnetic phases like CaAlO3. The structural stability of the perovskite candidates under investigation is confirmed by the combined assessment of the tolerance factor and enthalpy of formation energy. Since no soft modes or imaginary frequencies are seen, the phonon dispersion spectra ensure the dynamic stability of the compounds with and without external stress. The spin-polarized electronic properties are calculated using Generalized Gradient Approximation (GGA) and Trans-Blaha modified Becke-Johnson (TB-mBJ) approaches. The electronic and magnetic characteristics of CaAlO3 reveal metallic features for both up-spin and down-spin channels. In contrast, SrAlO3, BaAlO3, and RaAlO3 have half-metallic characteristics displaying a metallic nature in the down-spin channel while acting as insulators in the up-spin channel. However, half-metallic properties are preserved within -6 % to +8 % of the applied strain for the compounds SrAlO3, BaAlO3, and RaAlO3. Under compressive stress, CaAlO3 retains its metallic characteristics; however, when tensile strain is above 4 %, the material loses these characteristics and becomes half-metallic. The mechanical characteristics demonstrate the ductility of the perovskites. Lastly, theoretical simulations of the thermodynamic and thermoelectric properties are included in this research. We may conclude that the calculated parameters of these half-metallic candidates pave the way for potential use in spintronic and thermoelectric devices. |
| format | Article |
| id | doaj-art-8a7c9cd387d744039bee94d557868b30 |
| institution | Kabale University |
| issn | 2590-1230 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Engineering |
| spelling | doaj-art-8a7c9cd387d744039bee94d557868b302025-01-15T04:11:52ZengElsevierResults in Engineering2590-12302025-03-0125104016A deep dive into cation-modified structural, mechanical, magneto‑electronic, and thermophysical properties of MAlO3 (M = Ca, Sr, Ba, and Ra): First-principles investigationAsif Hosen0Md. Rafiqul Islam1Ahmad A. Mousa2Mohammed S. Abu-Jafar3Department of Materials Science and Engineering, Khulna University of Engineering & Technology (KUET), Khulna 9203, Bangladesh; Corresponding author.Department of Electrical and Electronic Engineering, Khulna University of Engineering & Technology (KUET), Khulna 9203, BangladeshMiddle East University, Amman 11831, JordanDepartment of Physics, An-Najah National University, Nablus, PalestineThis article presents a first-principles investigation of structural, mechanical, thermophysical, and magneto-electronic properties of MAlO3 (M = Ca, Sr, Ba, and Ra) perovskites, which have not yet been synthesized experimentally. The ground state energies derived from structural optimizations imply that SrAlO3, BaAlO3, and RaAlO3 have stable ferromagnetic phases as opposed to non-magnetic phases like CaAlO3. The structural stability of the perovskite candidates under investigation is confirmed by the combined assessment of the tolerance factor and enthalpy of formation energy. Since no soft modes or imaginary frequencies are seen, the phonon dispersion spectra ensure the dynamic stability of the compounds with and without external stress. The spin-polarized electronic properties are calculated using Generalized Gradient Approximation (GGA) and Trans-Blaha modified Becke-Johnson (TB-mBJ) approaches. The electronic and magnetic characteristics of CaAlO3 reveal metallic features for both up-spin and down-spin channels. In contrast, SrAlO3, BaAlO3, and RaAlO3 have half-metallic characteristics displaying a metallic nature in the down-spin channel while acting as insulators in the up-spin channel. However, half-metallic properties are preserved within -6 % to +8 % of the applied strain for the compounds SrAlO3, BaAlO3, and RaAlO3. Under compressive stress, CaAlO3 retains its metallic characteristics; however, when tensile strain is above 4 %, the material loses these characteristics and becomes half-metallic. The mechanical characteristics demonstrate the ductility of the perovskites. Lastly, theoretical simulations of the thermodynamic and thermoelectric properties are included in this research. We may conclude that the calculated parameters of these half-metallic candidates pave the way for potential use in spintronic and thermoelectric devices.http://www.sciencedirect.com/science/article/pii/S2590123025001045Cation-modified oxide perovskitesHalf-metallic characteristicsPhonon stabilitySpin polarizationBiaxial stress |
| spellingShingle | Asif Hosen Md. Rafiqul Islam Ahmad A. Mousa Mohammed S. Abu-Jafar A deep dive into cation-modified structural, mechanical, magneto‑electronic, and thermophysical properties of MAlO3 (M = Ca, Sr, Ba, and Ra): First-principles investigation Results in Engineering Cation-modified oxide perovskites Half-metallic characteristics Phonon stability Spin polarization Biaxial stress |
| title | A deep dive into cation-modified structural, mechanical, magneto‑electronic, and thermophysical properties of MAlO3 (M = Ca, Sr, Ba, and Ra): First-principles investigation |
| title_full | A deep dive into cation-modified structural, mechanical, magneto‑electronic, and thermophysical properties of MAlO3 (M = Ca, Sr, Ba, and Ra): First-principles investigation |
| title_fullStr | A deep dive into cation-modified structural, mechanical, magneto‑electronic, and thermophysical properties of MAlO3 (M = Ca, Sr, Ba, and Ra): First-principles investigation |
| title_full_unstemmed | A deep dive into cation-modified structural, mechanical, magneto‑electronic, and thermophysical properties of MAlO3 (M = Ca, Sr, Ba, and Ra): First-principles investigation |
| title_short | A deep dive into cation-modified structural, mechanical, magneto‑electronic, and thermophysical properties of MAlO3 (M = Ca, Sr, Ba, and Ra): First-principles investigation |
| title_sort | deep dive into cation modified structural mechanical magneto electronic and thermophysical properties of malo3 m ca sr ba and ra first principles investigation |
| topic | Cation-modified oxide perovskites Half-metallic characteristics Phonon stability Spin polarization Biaxial stress |
| url | http://www.sciencedirect.com/science/article/pii/S2590123025001045 |
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