Related papers: Temperature-dependent bandstructure of bulk EuO
The changes in excitation dependence of efficiency with temperature is modeled for a wurtzite InGaN light-emitting diode. The model incorporates bandstructure changes with carrier density arising from screening of quantum-confined Stark…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
Electronic band structure for electrons bound on periodic minimal surfaces is differential-geometrically formulated and numerically calculated. We focus on minimal surfaces because they are not only mathematically elegant (with the surface…
In this paper we analyze the band-structure of two-dimensional (2D) halide perovskites by considering structures related to the simpler case of the series, (BA)$_2$PbI$_4$, in which PbI$_4$ layers are intercalated with butylammonium…
Future quantum computing architectures require electro-optic materials that maintain a strong, stable performance at cryogenic temperatures. In conventional electro-optic materials, large electro-optic coefficients are often confined to…
The crystal and magnetic structures of the orthorhombic e-Fe2O3 have been studied by simultaneous Rietveld refinement of X-ray and neutron powder diffraction data in combination with Mossbauer spectroscopy, as well as magnetisation and heat…
We have investigated the temperature-dependent changes in the near-$E$$_F$ occupied and unoccupied states of Pr$_{0.67}$Ca$_{0.33}$MnO$_3$ which shows the presence of ferromagnetic and antiferromagnetic phases. The temperature-dependent…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
The electronic band structure of cubic HfO2 is calculated using an it ab initio all-electron self--consistent linear augmented plane-wave method, within the framework of the local-density approximation and taking into account…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
We report an electric-field poling study of the geometric-driven improper ferroelectric h-ErMnO$_3$. From a detailed dielectric analysis we deduce the temperature and frequency dependent range for which single-crystalline h-ErMnO$_3$…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We study the Seebeck effect in the $\tau$-type organic conductors, $\tau$-(EDO-$S$,$S$-DMEDT-TTF)$_{2}$(AuBr$_{2}$)$_{1+y}$ and $\tau$-(P-$S$,$S$-DMEDT-TTF)$_{2}$(AuBr$_{2}$)$_{1+y}$, where EDO-$S$,$S$-DMEDT-TTF and P-$S$,$S$-DMEDT-TTF are…
We study the relationship between the shape of the electronic band structure and the thermoelectric properties. In order to study the band shape dependence of the thermoelectric properties generally, we first adopt models with band…
We extended and corrected Mott's two-band model for the composition-dependence of thermal and electrical conductivity in binary metal alloys based on high-throughput time-domain thermoreflectance (TDTR) measurements on diffusion multiples…
A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space…
We present a general harmonic theory for the temperature dependence of phonon-renormalized properties of solids. Firstly, we formulate a perturbation theory in phonon-phonon interactions to calculate the phonon renormalization of physical…
The puzzling observation of room temperature ferromagnetism in double perovskites (A$_2$BB$'$O$_6$), despite having the magnetic lattice of B-ions diluted by non-magnetic B$'$-ions, have been examined for Sr$_2$FeReO$_6$. {\it Ab-initio}…
We use scanning tunneling microscopy to study the temperature evolution of electronic structure in Ca3Cu2O4Cl2 parent Mott insulator of cuprates. We find that the upper Hubbard band moves towards the Fermi energy with increasing…