Hybrid LDA and generalized tight-binding method for electronic structure calculations of strongly correlated electron systems

Korshunov, M. M.; Гавричков, В. А.; Овчинников, С. Г.; Некрасов, И. А.; Pchelkina, Z. V.; Анисимов, В. И.

doi:10.1103/physrevb.72.165104

Cited by 91 publications

(108 citation statements)

References 77 publications

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“…To overcome this difficulty recently we have developed an LDA+GTB method 21 . In this method the ab initio LDA calculation is used to construct the Wannier functions and to obtain the single electron and Coulomb parameters of the multiband Hubbard-type model.…”

Section: Model and Approximationsmentioning

confidence: 99%

Doping-dependent evolution of low-energy excitations and quantum phase transitions within an effective model for high-Tc copper oxides

Korshunov

Овчинников

2007

Eur. Phys. J. B

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In this paper a mean-field theory for the spin-liquid paramagnetic non-superconducting phase of the p-and n-type High-Tc cuprates is developed. This theory applied to the effective t − t ′ − t ′′ − J * model with the ab initio calculated parameters and with the three-site correlated hoppings. The static spin-spin and kinematic correlation functions beyond Hubbard-I approximation are calculated self-consistently. The evolution of the Fermi surface and band dispersion is obtained for the wide range of doping concentrations x. For p-type systems the three different types of behavior are found and the transitions between these types are accompanied by the changes in the Fermi surface topology. Thus a quantum phase transitions take place at x = 0.15 and at x = 0.23. Due to the different Fermi surface topology we found for n-type cuprates only one quantum critical concentration, x = 0.2. The calculated doping dependence of the nodal Fermi velocity and the effective mass are in good agreement with the experimental data.

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Section: Model and Approximationsmentioning

confidence: 99%

Doping-dependent evolution of low-energy excitations and quantum phase transitions within an effective model for high-Tc copper oxides

Korshunov

Овчинников

2007

Eur. Phys. J. B

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“…The use of Wannier basis sets in the LDA+ DMFT context has been lately pioneered by several groups, using either the Nth order muffin-tin orbital ͑NMTO͒ framework [18][19][20][21] or other types of Wannier constructions based on the linear muffin-tin orbital ͑LMTO͒ framework. [22][23][24][25] For a detailed presentation of such implementations see Ref. 23.…”

Section: Introductionmentioning

confidence: 99%

Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

et al. 2006

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A versatile method for combining density functional theory in the local density approximation with dynamical mean-field theory ͑DMFT͒ is presented. Starting from a general basis-independent formulation, we use Wannier functions as an interface between the two theories. These functions are used for the physical purpose of identifying the correlated orbitals in a specific material, and also for the more technical purpose of interfacing DMFT with different kinds of band-structure methods ͑with three different techniques being used in the present work͒. We explore and compare two distinct Wannier schemes, namely the maximally localized Wannier function and the Nth order muffin-tin-orbital methods. Two correlated materials with different degrees of structural and electronic complexity, SrVO 3 and BaVS 3 , are investigated as case studies. SrVO 3 belongs to the canonical class of correlated transition-metal oxides, and is chosen here as a test case in view of its simple structure and physical properties. In contrast, the sulfide BaVS 3 is known for its rich and complex physics, associated with strong correlation effects and low-dimensional characteristics. Insights into the physics associated with the metal-insulator transition of this compound are provided, particularly regarding correlationinduced modifications of its Fermi surface. Additionally, the necessary formalism for implementing selfconsistency over the electronic charge density in a Wannier basis is discussed.

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“…Here we present some of the numerical results for a modest correlation limit for U = 4t. The model dispersion (3) is specified by the hoping parameters t = −0.13t, t = 016t suggested for a model of La 2 CuO 4 in [30].…”

Section: Numerical Resultsmentioning

confidence: 99%

Electronic spectrum and superconductivity in Hubbard model

Плакида¹,

Oudovenko²

2008

Condens. Matter Phys.

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A microscopic theory of electronic spectrum and superconducting pairing within the Hubbard model is formulated. The Dyson equation for the normal and anomalous Green functions in terms of the Hubbard operators is derived by applying the Mori-type projection technique. The self-energy is evaluated in the noncrossing approximation for electron scattering on spin and charge fluctuations induced by kinematic interaction for Hubbard operators. Numerical results for electron dispersion in the strong correlation limit are presented. Superconducting pairing mediated by antiferromagnetic exchange and spin fluctuations is discussed.

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Hybrid LDA and generalized tight-binding method for electronic structure calculations of strongly correlated electron systems

Cited by 91 publications

References 77 publications

Doping-dependent evolution of low-energy excitations and quantum phase transitions within an effective model for high-Tc copper oxides

Doping-dependent evolution of low-energy excitations and quantum phase transitions within an effective model for high-Tc copper oxides

Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

Electronic spectrum and superconductivity in Hubbard model

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