Designing new ferromagnetic double perovskites: the coexistence of polar distortion and half-metallicity

• Published in: Physical chemistry chemical physics : PCCP Vol. 23; no. 35; pp. 19571 - 19578
• Main Authors: Rahmani, Neda, Ghazi, Mohammad Ebrahim, Izadifard, Morteza, Shabani, Alireza, Adam, Jost
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 15.09.2021
• Subjects: Crystal structure; Density functional theory; Electron spin; Elongation; Ferromagnetism; Jahn-Teller effect; Magnetic moments; Magnetic properties; Mathematical analysis; Metallicity; Perovskites
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d1cp02479e

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 A 2 MnVO 6 (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 Ca 2 MnVO 6 (CMVO) and Ba 2 MVO 6 (BMVO) compounds, respectively. Through performing calculations, we reveal that the Jahn-Teller effect plays an important role in polar distortions of VO 6 and elongation of MnO 6 octahedra, resulting from the V 5+ (3d 0 ) and Mn 3+ (3d 4 :t 3 2g e 1 g ) 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 μ B f.u. −1 Our findings introduce CMVO and BMVO double perovskites as promising candidates for designing ferromagnetic polar half-metals and spintronic applications. The concurrence of half-metallicity and polar nature in Ca 2 MnVO 6 and Ba 2 MnVO 6 double perovskites making them suitable candidates for spintronic device applications.