2004
DOI: 10.1103/physrevb.70.205116
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Electronic structure of paramagneticV2O3: Strongly correlated metallic and Mott insulating phase

Abstract: LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated paramagnetic metallic and Mott insulating phase of V 2 O 3 . The selfconsistent DMFT equations are solved by quantum Monte Carlo simulations. Room temperature calculations provide direct comparison with experiment. They show a significant increase of the quasiparticle height in comp… Show more

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Cited by 124 publications
(141 citation statements)
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“…In particular, this advanced theory makes it possible to determine the electronic structure and phase stability of paramagnetic correlated materials at finite temperatures, e.g., near a Mott insulator-metal transition [13][14][15][20][21][22][23][24][25][26][27][28]. The DFT+DMFT approach has been used to study the electronic and structural properties of correlated electron materials [11][12][13][14][15][16][17][18][19][20], including transition metal monoxides [22][23][24][25][26][27][28][29]. In practice, however, these calculations employed different approximations, resulting in various scenarios for the IMT.…”
Section: Introductionmentioning
confidence: 99%
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“…In particular, this advanced theory makes it possible to determine the electronic structure and phase stability of paramagnetic correlated materials at finite temperatures, e.g., near a Mott insulator-metal transition [13][14][15][20][21][22][23][24][25][26][27][28]. The DFT+DMFT approach has been used to study the electronic and structural properties of correlated electron materials [11][12][13][14][15][16][17][18][19][20], including transition metal monoxides [22][23][24][25][26][27][28][29]. In practice, however, these calculations employed different approximations, resulting in various scenarios for the IMT.…”
Section: Introductionmentioning
confidence: 99%
“…This obstacle can be overcome by employing, e.g., a state-of-the-art method for calculating the electronic structure of strongly correlated materials [density functional plus dynamical mean-field theory (DFT+DMFT)] [9,10]. It merges ab initio band-structure techniques, such as the local density approximation (LDA) or the generalized gradient approximation (GGA), with dynamical mean-field theory (DMFT) of correlated electrons [9], providing a good quantitative description of the electronic and lattice properties [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28]. In particular, this advanced theory makes it possible to determine the electronic structure and phase stability of paramagnetic correlated materials at finite temperatures, e.g., near a Mott insulator-metal transition [13][14][15][20][21][22][23][24][25][26][27][28].…”
Section: Introductionmentioning
confidence: 99%
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“…[16][17][18][19][20][21][22][23][24][25][26] The simple local spin density approximation (LSDA) is known to be unable to give a band gap for the insulating phases of V 2 O 3 16 due to its inability to treat the localized d electrons correctly. On the other hand, the LSDA+U method can open up a gap for open-shell d electron systems, 17 but with the disadvantage that the on-site repulsion, U, is a variable.…”
Section: Introductionmentioning
confidence: 99%
“…Multiorbital models have been studied in Refs. [4,5,6,7,8,9,10]. New physics related to the appearance of magnetic moments has been considered in the context of the orbitally selective Mott transition which may occur if the orbital degeneracy is lifted [11,12,13,14,15], but for orbitally degenerate models it seems accepted that the essential concepts of a paramagnetic metal to paramagnetic insulator transition and a strongly correlated paramagnetic metal phase can be carried over from studies of the oneband situation.…”
mentioning
confidence: 99%