Electronic Structure and Related Properties of Ca2M1-xM’xTO6 Double Perovskites
The present work will mainly focus on the study of structural, electronic and magnetic properties of the proposed material Ca2M1-xM’xTO6 (where M, M' and T are 3d, 4d and 5d transition metals and x=0, 0.25, 0.5, 0.75, 1). The reason for the selection of these materials is due to their high Curie Temperature (Tc) obtained recently such as in Ca2FeOsO6 (> above room temperature). The main goal of this work is to propose/realize new material with Tc above room temperature as a half-metallic antiferromagnets /ferrimagnets /ferromagnets [HMAFM or HMFiM or HMFM] which are potential candidate for spintronics applications. For the computation a density functional theory based Wien2k code will be used in addition to full-potential local-orbital (FPLO) code as necessary.
These code requires a LINUX based operating system (CentoS, Ubuntu, Mint, Fedora, Minderva, Puppy Linux, etc.) with FORTRAN compilers. For the exchange and correlation potential, we will use the general gradient approximation (GGA) and local-spin density approximation with inclusion of Hubbard potential (U), where the total Coulomb and orbital potentials will be taken into account. Since M′ are usually heavy and strongly correlated electrons, spin-orbit coupling will be taken into account.