NDLI: Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO$

Content Provider	Springer Nature Link
Author	Solovyev, Igor
Copyright Year	2011
Abstract	“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 RVO$_{3}$ (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.
Starting Page	21
Ending Page	34
Page Count	14
File Format	PDF
ISSN	15698025
Journal	Journal of Computational Electronics
Volume Number	10
Issue Number	1-2
e-ISSN	15728137
Language	English
Publisher	Springer US
Publisher Date	2011-01-22
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	First-principle calculations Effective models Perovskite vanadates Spin-orbital order ApplicationMathematics/Computational Methods of Engineering Mechanical Engineering Theoretical, Mathematical and Computational Physics Electrical Engineering Optical and Electronic Materials
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics Electronic, Optical and Magnetic Materials Electrical and Electronic Engineering Modeling and Simulation

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