A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems

Abstract

A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within multiband Hubbard model is calculated by the Generalized Tight-Binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster (unit cell) with perturbation treatment of the intercluster hopping and interactions. For undoped La${}_2$CuO${}_4$ and Nd${}_2$CuO${}_4$ this scheme results in charge transfer insulators with correct values of gaps and dispersions of bands in agreement to the ARPES data.

References in corpus (23)

• Maximally-localized generalized Wannier functions for composite energy bands
• LDA energy bands, low-energy Hamiltonians, t', t'', t_{perp}(k), and J_{perp}
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Band-structure trend in hole-doped cuprates and correlation with Tcmax
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• Nonlocal Dynamical Correlations of Strongly Interacting Electron Systems
• Full orbital calculation scheme for materials with strongly correlated electrons
• Doping dependent evolution of the electronic structure of La2-xSrxCuO4 in the superconducting and metallic phases
• Anomalous electronic structure and pseudogap effects in Nd_1.85Ce_0.15CuO_4
• Insulating Ferromagnetism in La${}_4$Ba${}_2$Cu${}_2$O${}_{10}$: an \textit{Ab Initio} Wannier Function Analysis
• Spectral Density Functionals for Electronic Structure Calculations
• Chemical Potential Shift in Nd${}_{2-x}$Ce${}_x$CuO${}_4$: Contrasting Behaviors of the Electron- and Hole-Doped Cuprates
• Realistic modeling of strongly correlated electron systems: An introduction to the LDA+DMFT approach
• Spin Excitations in La2CuO4: Consistent Description by Inclusion of Ring-Exchange
• Reduction of three-band model for copper oxides to single-band generalized t~-~J model
• Angle resolved photoemission spectroscopy of Sr_2CuO_2Cl_2 - a revisit
• Two-dimensional t-J model at moderate doping
• First Principle Electronic Model for High-Temperature Superconductivity
• Coupling angle resolved photoemission data and quasiparticle structure in antiferromagnetic insulators Sr2CuO2Cl2 and Ca2CuO2Cl2
• Parameters of the Effective Singlet-Triplet Model for Band Structure of High-$T_c$ Cuprates by Different Approaches
• Nonbonding oxygen holes and spinless scenario of magnetic response in doped cuprates
• Prediction of the in-Gap States Above the Top of the Valence Band in the Undoped Insulating Cuprates due to Spin-Polaron Effect

Cited by in corpus (35)

• Maximally localized Wannier functions: Theory and applications
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Apical oxygens and correlation strength in electron and hole doped copper oxides
• Wannier-function approach to spin excitations in solids
• Electronic spectrum in high-temperature cuprate superconductors
• Doping-dependent evolution of low-energy excitations and quantum phase transitions within effective model for High-Tc copper oxides
• Angle-resolved photoemission spectroscopy of band tails in lightly doped cuprates
• Role of oxygen-oxygen hopping in the three-band copper-oxide model: quasiparticle weight, metal insulator and magnetic phase boundaries, gap values and optical conductivity
• In-gap excitation effect on a superexchange in La2CuO4 by creating nonequilibrium photoexcited centers
• High Temperature Superconductivity: the explanation
• d_{3z^2-r^2} Orbital in high-Tc cuprates: Excitonic spectrum, metal-insulator phase diagram, optical conductivity and orbital character of doped holes
• Lifshitz quantum phase transitions and Fermi surface transformation with hole doping in high-$T_c$ superconductors
• Composite Operator Method analysis of the underdoped cuprates puzzle
• From underdoped to overdoped cuprates: two quantum phase transitions
• Polaron transformations in the realistic model of the strongly correlated electron system
• Polaronic approach to strongly correlated electron system with strong electron-phonon interaction
• Effect of CuO2 lattice strain on the electronic structure and properties of high-Tc cuprate family
• Cuprates, Manganites, and Cobaltites: Multielectron Approach to the Band Structure
• One- and two-particle correlation functions in the cluster perturbation theory for cuprates
• Destabilization of the Zhang-Rice singlet at optimal doping
• Magnetism in spin crossover systems: short-range order and effects beyond the Heisenberg model
• First principle prediction of structural distortions in the cuprates and their impact on the electronic structure
• ARPES autocorrelation in electron-doped cuprate superconductors
• The composite operator method route to the 2D Hubbard model and the cuprates
• Theory of Extrinsic and Intrinsic Tunnelling in Cuprate Superconductors
• Magnetic and phonon mechanisms of superconductivity in La${}_{2-x}$Sr${}_x$CuO${}_4$ support each other
• A simple metal-insulator criterion for the doped Mott-Hubbard materials
• Quantum magnetic oscillations and angle-resolved photoemission from impurity bands in cuprate superconductors
• The Fermi surface and the role of electronic correlations in Sm${}_{2-x}$Ce${}_x$CuO${}_4$
• General analysis of the ARPES line shape for strongly correlated electron systems
• Effect of short-range correlations on spectral properties of doped Mott insulators
• Dominance of many-body effects over one-electron mechanism for band structure doping dependence in Nd${}_{2-x}$Ce${}_x$CuO${}_4$: LDA+GTB approach
• The enhanced s*-wave component of the superconducting gap in the overdoped HTSC cuprates with orthorhombic distortion
• Non-monotonic dependence of $T_c$ on the c axis compression in the HTSC cuprate La${}_{2-x}$Sr${}_x$CuO${}_4$