Magnetism in SrCrMoO: A combined abinitio and model study
arXiv:1608.00380 · doi:10.1103/PhysRevB.94.035132
Abstract
Using a combination of first-principles density functional theory (DFT) calculations and exact diagonalization studies of a first-principles derived model, we carry out a microscopic analysis of the magnetic properties of the half-metallic double perovskite compound, SrCrMoO, a sister compound of the much discussed material SrFeMoO. The electronic structure of SrCrMoO, though appears similar to SrFeMoO at first glance, shows non trivial differences with that of SrFeMoO on closer examination. In this context, our study highlights the importance of charge transfer energy between the two transition metal sites. The change in charge transfer energy due to shift of Cr states in SrCrMoO compared to Fe in SrFeMoO suppresses the hybridization between Cr and Mo . This strongly weakens the hybridization-driven mechanism of magnetism discussed for SrFeMoO. Our study reveals that, nonetheless, the magnetic transition temperature of SrCrMoO remains high since additional superexchange contribution to magnetism arises with a finite intrinsic moment developed at the Mo site. We further discuss the situation in comparison to another related double perovskite compound, SrCrWO. We also examine the effect of correlation beyond DFT, using dynamical mean field theory (DMFT).
arXiv comment8 pages, 3 figures
References in corpus (21)
- Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
- Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
- Continuous-time Monte Carlo methods for quantum impurity models
- Electronic Structure of Sr_2FeMoO_6
- Muffin Tin Orbitals of Arbitrary Order
- Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
- Structural and doping effects in the half-metallic double perovskite CrWO
- A new class of magnetic materials: Sr2FeMoO6 and related compounds
- Electronic Structure, Phonons and Dielectric Anomaly in Ferromagnetic Insulating Double Perovskite La2NiMnO6
- Electronic structure study of double perovskites FeReO (A=Ba,Sr,Ca) and SrMoO (M=Cr,Mn,Fe,Co) by LSDA and LSDA+U
- Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
- Comparing +DMFT and LDA+DMFT for the testbed material SrVO
- Phase diagram and influence of defects in the double perovskites
- Origin of Magnetism and trend in in Cr-based double perovskites: Interplay of two driving mechanisms
- Evidence of Kinetic Energy Driven Antiferromagnetism in Double Perovskites : A First-principles Study
- Magnetic Structure of the Quasi-Two-Dimensional Square-Lattice Heisenberg Antiferromagnet SrCuTeO
- A route to room temperature ferromagnetic ultrathin SrRuO films
- Mean field theory for double-perovskites
- Possible Half Metallic Antiferromagnetism in a Double Perovskite Material with Strong Spin-Orbit Couplings
- Active role of the nonmagnetic cations in magnetic interactions for the double-perovskite Sr2BOsO6 (B=Y, In, Sc)
- Electronic Structure of Charge- and Spin-controlled Sr_{1-(x+y)}La_{x+y}Ti_{1-x}Cr_{x}O_{3}