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Held, Karsten; Keller, G.; Eyert, V.; Vollhardt, D.; Анисимов, В. И.

doi:10.1103/physrevlett.86.5345

Cited by 252 publications

(280 citation statements)

References 37 publications

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“…This technique has been applied to calculate properties of several transition metal oxides. 66,67,69 A computationally important simplification is due to the fact that in cubic spinel the t 2g states do not mix with the e σ g states. In this particular case the self-energy matrix Σ mσ (z) is diagonal with respect to the orbital and spin indices.…”

Section: A Microscopic Theory For Liv2o4mentioning

confidence: 99%

Orbital state and magnetic properties ofLiV2O4

et al. 2003

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LiV2O4 is one of the most puzzling compounds among transition metal oxides because of its heavy fermion like behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of LiV2O4 obtained from a combination of density functional theory within the local density approximation and dynamical mean-field theory (DMFT). The DMFT equations are solved by quantum Monte Carlo simulations. The trigonal crystal field splits the V 3d orbitals such that the a1g and e π g orbitals cross the Fermi level, with the former being slightly lower in energy and narrower in bandwidth. In this situation, the d-d Coulomb interaction leads to an almost localization of one electron per V ion in the a1g orbital, while the e π g orbitals form relatively broad bands with 1/8 filling. The theoretical high-temperature paramagnetic susceptibility χ(T ) follows a Curie-Weiss law with an effective paramagnetic moment p ef f =1.65 in agreement with the experimental results.

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Section: A Microscopic Theory For Liv2o4mentioning

confidence: 99%

Orbital state and magnetic properties ofLiV2O4

et al. 2003

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“…Combined with the maximum entropy method [36], this technique allows us to calculate spectral functions [37,38,39,40].…”

Section: A Dynamical Mean-field Theorymentioning

confidence: 99%

Comparative study of correlation effects inCaVO3andSrV

et al. 2005

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We present parameter-free LDA+DMFT (local density approximation + dynamical mean field theory) results for the many-body spectra of cubic SrVO 3 and orthorhombic CaVO 3 . Both systems are found to be strongly correlated metals, but not on the verge of a metal-insulator transition.In spite of the considerably smaller V-O-V bond angle in CaVO 3 the LDA+DMFT spectra of the two systems for energies E < E F are very similar, their quasiparticle parts being almost identical.The calculated spectrum for E > E F shows more pronounced, albeit still small, differences. This is in contrast to earlier theoretical and experimental conclusions, but in good agreement with recent bulk-sensitive photoemission and x-ray absorption experiments.

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“…In particular, it provides important insights into the spectral and magnetic properties of correlated electron materials, 15,16 especially in the vicinity of a Mott metal-insulator transition as encountered in transition metal oxides. 1 Up to now implementations of the LDA+DMFT approach utilized linearized and higher-order muffintin orbital [L(N)MTO] techniques 17 and focused on the investigation of electronic correlation effects for a given lattice structure.…”

Section: Introductionmentioning

confidence: 99%

Computation of correlation-induced atomic displacements and structural transformations in paramagneticKCuF3andLaMnO3

et al. 2010

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We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The present approach allows us to investigate complex materials with strongly interacting electrons and is able to treat atomic displacements, and hence structural transformations, caused by electronic correlations. Here it is employed to investigate two prototypical Jahn-Teller materials, KCuF 3 and LaMnO 3 , in their paramagnetic phases. The computed equilibrium Jahn-Teller distortion and antiferro-orbital order agree well with experiment, and the structural optimization performed for paramagnetic KCuF 3 yields the correct lattice constant, equilibrium Jahn-Teller distortion and tetragonal compression of the unit cell. Most importantly, the present approach is able to determine correlation-induced structural transformations, equilibrium atomic positions and lattice structure in both strongly and weakly correlated solids in their paramagnetic phases as well as in phases with long-range magnetic order.

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Mott-Hubbard Metal-Insulator Transition in ParamagneticV2O3: AnLDA

Cited by 252 publications

References 37 publications

Orbital state and magnetic properties ofLiV2O4

Orbital state and magnetic properties ofLiV2O4

Comparative study of correlation effects inCaVO3andSrV

Computation of correlation-induced atomic displacements and structural transformations in paramagneticKCuF3andLaMnO3

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