Просмотреть запись

Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials

Электронный научный архив УРФУ

Информация об архиве | Просмотр оригинала
 
 
Поле Значение
 
Заглавие Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
 
Автор Korotin, Dm.
Kozhevnikov, A. V.
Skornyakov, S. L.
Leonov, I.
Binggeli, N.
Anisimov, V. I.
Trimarchi, G.
 
Тематика AB INITIO APPROACH
AB-INITIO
BASIS SETS
CALCULATION SCHEME
CHALLENGING PROBLEM
CHARGE-TRANSFER INSULATORS
CORRELATED MATERIALS
CORRELATION EFFECTS
DENSITY FUNCTIONAL THEORY CALCULATIONS
DYNAMICAL MEAN-FIELD THEORY
HAMILTONIAN
HAMILTONIAN PARAMETERS
INTERACTION PARAMETERS
NARROW BANDS
PHOTOEMISSION SPECTRUM
PLANE WAVES
PSEUDO POTENTIALS
PSEUDO-POTENTIAL PLANE WAVE METHODS
QUANTUM MONTE CARLO METHODS
WANNIER
WANNIER FUNCTIONS
CHARGE TRANSFER
CRYSTAL IMPURITIES
EMISSION SPECTROSCOPY
HAMILTONIANS
ION EXCHANGE
MEAN FIELD THEORY
NICKEL
NICKEL OXIDE
PROBABILITY DENSITY FUNCTION
DENSITY FUNCTIONAL THEORY
 
Описание Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a selfcontained calculation scheme to construct, with an ab initio approach, and solve such a Hamiltonian. The scheme uses a Wannier-function-basis set, with the Coulomb interaction parameter U obtained specifically for theseWannier functions via constrained Density functional theory (DFT) calculations. The Hamiltonian is solved by Dynamical Mean-Field Theory (DMFT) with the effective impurity problem treated by the Quantum Monte Carlo (QMC) method. Our scheme is based on the pseudopotential plane-wave method, which makes it suitable for developments addressing the challenging problem of crystal structural relaxations and transformations due to correlation effects. We have applied our scheme to the "charge transfer insulator" material nickel oxide and demonstrate a good agreement with the experimental photoemission spectra. © 2008 Springer.
 
Дата 2024-04-24T12:38:26Z
2024-04-24T12:38:26Z
2008
 
Тип Article
Journal article (info:eu-repo/semantics/article)
info:eu-repo/semantics/submittedVersion
 
Идентификатор Korotin, D., Kozhevnikov, A. V., Skornyakov, S. L., Leonov, I., Binggeli, N., Anisimov, V. I., & Trimarchi, G. (2008). Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials. The European Physical Journal. B, 65(1), 91–98. doi:10.1140/epjb/e2008-00326-3
1434-6028
Final
All Open Access, Green
https://arxiv.org/pdf/0801.3500
http://elar.urfu.ru/handle/10995/132603
10.1140/epjb/e2008-00326-3
 
Язык en
 
Права Open access (info:eu-repo/semantics/openAccess)
 
Формат application/pdf
 
Издатель Springer Science and Business Media LLC
 
Источник The European Physical Journal B
European Physical Journal B