Designing new ferromagnetic double perovskites:The coexistence of polar distortion and half-metallicity
| Autor: | Alireza Shabani, Mohammad Ebrahim Ghazi, Morteza Izadifard, Neda Rahmani, Jost Adam |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Magnetic moment Spintronics Condensed matter physics General Physics and Astronomy Molecular Dynamics Simulation Perovskite Half-metallic Ferromagnetism Density functional theory Electron configuration Physical and Theoretical Chemistry Double Perovskite Ground state Density Functional Theory Monoclinic crystal system Perovskite (structure) |
| Zdroj: | Rahmani, N, Ghazi, M E, Izadifard, M, Shabani, A & Adam, J 2021, ' Designing new ferromagnetic double perovskites : The coexistence of polar distortion and half-metallicity ', Physical chemistry chemical physics : PCCP, vol. 23, no. 35, pp. 19571-19578 . https://doi.org/10.1039/D1CP02479E |
| DOI: | 10.1039/D1CP02479E |
| Popis: | Advancing technology and growing interdisciplinary fields raise the need for new materials that simultaneously possess several significant physics quantities to meet human demands. In this research, using density functional theory, we aim to design A2MnVO6 (A = Ca, Ba) as new double perovskites and investigate their structural, electronic, and magnetic properties. Structural calculations based on the total energies show the optimized monoclinic and orthorhombic crystal structures for the Ca2MnVO6 (CMVO) and Ba2MVO6 (BMVO) compounds, respectively. Through performing calculations, we reveal that the Jahn–Teller effect plays an important role in polar distortions of VO6 and elongation of MnO6 octahedra, resulting from the V5+(3d0) and Mn3+(3d4:t32ge1g) electron configurations. The spin-polarized calculations predict the half-metallic ferromagnetic ground state for CMVO and BMVO with a total magnetic moment of 4.00 μB f.u.−1 Our findings introduce CMVO and BMVO double perovskites as promising candidates for designing ferromagnetic polar half-metals and spintronic applications. |
| Databáze: | OpenAIRE |
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