caa a22 4500 445820608 CHVBK 20180317145243.0 cr unu---uuuuu 170323e20110601xx s 000 0 eng 10.1007/s10825-011-0346-y doi (NATIONALLICENCE)springer-10.1007/s10825-011-0346-y Solovyev Igor National Institute for Materials Science, 1-2-1 Sengen, 305-0047, Tsukuba, Ibaraki, Japan aut Modeling of complex oxide materials from the first principles: systematic applications to vanadates R VO3 with distorted perovskite structure [Elektronische Daten] [Igor Solovyev] "Realistic modeling” is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in form, but with all the parameters derived rigorously, on the basis of first-principles electronic structure calculations. The method is especially suit for transition-metal oxides and other strongly correlated systems, whose electronic and magnetic properties are predetermined by the behavior of some limited number of states located near the Fermi level. After reviewing general ideas of realistic modeling, we will illustrate abilities of this approach on the wide series of vanadates RVO3 (R=La, Ce, Pr, Nd, Sm, Gd, Tb, Yb, and Y) with distorted perovskite structure. Particular attention will be paid to computational tools, which can be used for microscopic analysis of different spin and orbital states in the partially filled t 2g -band. We will explicitly show how the lifting of the orbital degeneracy by the monoclinic distortion stabilizes C-type antiferromagnetic (AFM) state, which can be further transformed to the G-type AFM state by changing the crystal distortion from monoclinic to orthorhombic one. Two microscopic mechanisms of such a stabilization, associated with the one-electron crystal field and electron correlation interactions, are discussed. The flexibility of the orbital degrees of freedom is analyzed in terms of the magnetic-state dependence of interatomic magnetic interactions. Springer Science+Business Media LLC, 2011 First-principle calculations nationallicence Effective models nationallicence Perovskite vanadates nationallicence Spin-orbital order nationallicence Journal of Computational Electronics Springer US; http://www.springer-ny.com 10/1-2(2011-06-01), 21-34 1569-8025 10:1-2<21 2011 10 10825 https://doi.org/10.1007/s10825-011-0346-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10825-011-0346-y text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Solovyev Igor National Institute for Materials Science, 1-2-1 Sengen, 305-0047, Tsukuba, Ibaraki, Japan aut NATIONALLICENCE 773 0- Journal of Computational Electronics Springer US; http://www.springer-ny.com 10/1-2(2011-06-01), 21-34 1569-8025 10:1-2<21 2011 10 10825 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer