2014/08/06 by Madhav Prasad Ghimire, Madhav P. Ghimire, R. K. Thapa +4 · 15 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Atom (system on chip) #Density functional theory #Density of states #Electronic and Structural Properties of Oxides #Electronic structure #Fermi level #Ferromagnetism #Formula unit #Magnetic and transport properties of perovskites and related materials #Magnetic moment #Spin (aerodynamics) #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.4907933
published in Journal of Applied Physics 117(6) (American Institute of Physics) · 11 pages, 5 figures, Materials Science (cond-mat.mtrl-sci), Spintronics
arxiv created 2014/08/06 · openalex publication_date 2015/02/11 · arxiv updated 2016/04/29 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
First-principles density functional theory (DFT) is used to investigate the electronic and magnetic properties of Sr4Rh3O10, a member of the Ruddlesden-Popper series. Based on the DFT calculations taking into account the co-operative effect of Coulomb interaction (U) and spin-orbit couplings (SOC), Sr4Rh3O10 is found to be a half metallic ferromagnet (HMF) with total magnetic moment μtot = 12 μB per unit cell. The material has almost 100% spin-polarization at the Fermi level despite of sizable SOC. Replacement of Rh atom by the isovalent Co atom is considered. Upon full-replacement of Co, a low-spin to intermediate spin transition happens resulting in a HMF state with the total magnetic moment three-time larger (i.e., μtot = 36 μB per unit cell), compared to Sr4Rh3O10. We propose Sr4Rh3O10 and Sr4Co3O10 as candidates of half metals.