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 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.
Highlights
The interest in studying double perovskite materials has taken off since the discovery of the HM property in Sr2FeMoO6 with room-temperature transition.[8]
We employed density functional theory (DFT) implemented in the SIESTA code, which is a fully self-consistent method based on a linear combination of atomic orbitals (LCAO) technique with doubleÀz plus polarization (DZP) basis set, for these investigations.[17,18,19]
To find the ground state crystal structure of CMVO and BMVO double perovskites we considered a tetragonal crystal structure with lattice parameters similar to the Sr2MnVO6 (SMVO) ground state, as the initial unrelaxed structures, taken from ref
Summary
The interest in studying double perovskite materials has taken off since the discovery of the HM property in Sr2FeMoO6 with room-temperature transition.[8]. The 100% spin polarization of these materials at the Fermi level makes them suitable candidates for future high-performance spintronic devices characterized by the transport of spin, or charge and spin. The spin polarization is defined as the net fractional spin polarization near the Fermi level denoted by:. Where dm and dk represent the density of states (DOS) for spin up and down channels, respectively.[9]. Another material class with potential for developing multifunctional devices, which have been the focus of intensive investigation in the past decades, is multiferroics (MFs). MFs are considered rare materials due to the incompatibility between the origin of ferromagnetism and ferroelectricity, in which ferromagnetism
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