Related papers: Temperature-dependent bandstructure of bulk EuO
In this paper we use the effective Schr\"{o}dinger-Poisson and square-root Klein-Gordon-Poisson models to study the quantum and relativistic quantum energy band structure of finite temperature electron gas in a neutralizing charge…
Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…
In this paper we solve the Cattaneo-Vernotte Equation for a periodic heterostructure made of alternate layers of different materials. The solutions describe thermal waves traveling in a periodic system, and it allows us to introduce the…
The electronic structure, Fermi surface, angle dependence of the cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions, temperature dependence of…
We investigate the influence of correlations and plasmonic excitation on valence band-satellite of $\alpha$-Fe, along with magnetic and spectral properties as function of temperature. Coulomb interaction parameters are obtained by…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
BaTiO$_3$ (BTO) is a prototypical perovskite ferroelectric, whose dielectric permittivity and loss spectra -- which are strongly temperature and frequency dependent -- include contributions from inhomogeneous polarization patterns, with…
The LnSbTe family is well known for hosting a plethora of intriguing characteristics stemming from its crystalline symmetry, magnetic structure, 4f electronic correlations and spin orbit coupling (SOC) phenomena. In this paper, we have…
We investigate the effect that the temperature dependence of the crystal structure of a two dimensional organic charge-transfer salt has on the low-energy Hamiltonian representation of the electronic structure. For that, we determine the…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
We use the Kotliar-Ruckenstein slave-boson formalism to study the temperature dependence of paramagnetic phases of the one-band Hubbard model for a variety of band structures. We calculate the Fermi liquid quasiparticle spectral weight $Z$…
We investigate the possibility and stability of bandferromagnetism in the single-band Hubbard model. This model poses a highly non-trivial many-body problem the general solution of which has not been found up to now. Approximations are…
We examine the temperature dependence of thermopower in the single band Hubbard model using dynamical mean-field theory. The strong Coulomb interaction brings about the coherent-to-incoherent crossover as temperature increases. As a result,…
Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more…
In this work we investigate doping and temperature dependences of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein…
The temperature dependent local structure of TbMn2O5 was determined by x-ray absorption spectroscopy. An anomalous Tb-O distribution is found. At high temperature it is broad but resolves into two distinct peaks below approximately 180 K.…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
From first principles calculations we investigate the electronic structure and the magnetic properties of EuO under hydrostatic and epitaxial forces. There is a complex interdependence of the O 2p and Eu 4f and 5d bands on the magnetism in…
Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence band maximum is mainly due to the 4d…