AI Article Synopsis
- Advancements in technology and interdisciplinary fields necessitate new materials that combine multiple key physical properties to meet human needs.
- This research uses density functional theory to examine new double perovskites, specifically AMnVO compounds (where A = Ca or Ba), focusing on their structural, electronic, and magnetic characteristics.
- The study reveals that the Jahn-Teller effect influences the structural distortions within these compounds, predicting a half-metallic ferromagnetic ground state which positions CMVO and BMVO as promising materials for spintronic applications.
Article Abstract
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 AMnVO (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 CaMnVO (CMVO) and BaMVO (BMVO) compounds, respectively. Through performing calculations, we reveal that the Jahn-Teller effect plays an important role in polar distortions of VO and elongation of MnO octahedra, resulting from the V(3d) and Mn(3d: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 f.u. Our findings introduce CMVO and BMVO double perovskites as promising candidates for designing ferromagnetic polar half-metals and spintronic applications.
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| http://dx.doi.org/10.1039/d1cp02479e | DOI Listing |
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