Related papers: Temperature-dependent bandstructure of bulk EuO
Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…
In the present work, we show the importance of temperature dependent energy band gap, E$_{g}$(T), in understanding the high temperature thermoelectric (TE) properties of material by considering LaCoO$_{3}$ (LCO) and ZnV$_{2}$O$_{4}$ (ZVO)…
To understand the halfmetallic ferromagnet EuB6 we use the Kondo lattice model for valence and conduction band. By means of a recently developed many-body theory we calculate the electronic properties in the ferromagnetic regime up to the…
Multiferroic materials, characterized by the coexistence of ferroelectricity and ferromagnetism, may unveil band structures suggestive of complex phenomena and new functionalities. In this Letter, we analyze the band structure of EuO in its…
Using the Landau-Lifshitz-Bloch (LLB) equation for ferromagnetic materials, we derive analytic expressions for temperature dependent absorption spectra as probed by ferromagnetic resonance (FMR). By analysing the resulting expressions, we…
Extremely large magnetoresistance (XMR), observed in transition metal dichalcogendies, WTe$_2$, has attracted recently a great deal of research interests as it shows no sign of saturation up to the magnetic field as high as 60 T, in…
The two-dimensional (2D) material Cr$_2$Ge$_2$Te$_6$ is a member of the class of insulating van der Waals magnets. Here, using high resolution angle-resolved photoemission spectroscopy in a detailed temperature dependence study, we identify…
We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant…
We investigate the emergence of ferromagnetism in the two-dimensional metal-halide CoBr$_2$, with a special focus on the role of electronic correlations. The calculated phonon spectrum shows that the system is thermodynamically stable…
We calculate the temperature and layer-dependent electronic structure of a 20-layer EuO(100)-film using a combination of first-principles and model calculation based on the ferromagnetic Kondo-lattice model. The results suggest the…
The sequence of prominent fractional quantum Hall states up to $\nu$=5/11 around $\nu$=1/2 in a high mobility two-dimensional electron system confined at oxide heterointerface (ZnO) is analyzed in terms of the composite fermion model. The…
We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in…
We report a fully {\it ab-initio} calculation of the temperature dependence of the electronic band structure of PbTe. We address two main features relevant for the thermoelectric figure of merit: the temperature variations of the direct gap…
The temperature-dependence of the magnetization near the surface of a band-ferromagnet is measured with monolayer resolution. The simultaneous application of novel highly surface-sensitive techniques enables one to deduce the…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
We calculate the temperature of a ferromagnetic transition in a double-exchange model with classical core spins for arbitrary relation between Hund exchange coupling and electron band width by solving the Dynamical Mean Field Approximation…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
We study the effects of temperature on the band structure of the Bi$_2$Se$_3$ family of topological insulators using first-principles methods. Increasing temperature drives these materials towards the normal state, with similar…
Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics,…