Related papers: Direct Method for Calculating Temperature-Dependen…
We present here a formulation for the calculation of the configuration averaged lattice thermal conductivity in random alloys. Our formulation is based on the augmented-space theorem, introduced by one of us, combined with a generalized…
First-principles studies were performed on two Mn-based ferrimagnetic Heusler compounds with L21 and B2 structures, that is, Mn2VZ (Z = Al or Ga). The aim was to investigate their magnetic properties, electronic structures, and…
We use low energy optical spectroscopy and first principles LDA+DMFT calculations to test the hypothesis that the anomalous transport properties of strongly correlated metals originate in the strong temperature dependence of their…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
We perform the calculation of the dc resistivity as a function of temperature of the "strange-metal" state that emerges in the vicinity of a spin-density-wave phase transition in the presence of weak disorder. This scenario is relevant to…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…
The effects of finite temperature in transport through nanoscopic systems exhibiting uniaxial magnetic anisotropy D, such as molecular magnets, adatoms, or quantum dots side-coupled to a large spin are analyzed in the Kondo regime. The…
We developed a framework for directly calculating the spin susceptibility of anisotropic itinerant ferromagnets in the full temperature range within the coherent potential approximation in the disordered local moment picture. As a test of…
The temperature-dependence of dynamical properties (e.g., the asymptotic diffusion coefficient and the sub-diffusive exponent) are calculated for charges and excitons in one-dimensional systems subject to static and dynamic disorder. These…
The temperature dependence of experimental charge carrier mobility is commonly used as a predictor of the dominant carrier scattering mechanism in semiconductors, particularly in thermoelectric applications. In this work, we critically…
We consider transport of dilute two-dimensional electrons, with temperature between Fermi and Debye temperatures. In this regime, electrons form a nondegenerate plasma with mobility limited by potential disorder. Different kinds of…
Temperature dependent transport of disordered electronic systems is examined in the presence of strong correlations. In contrast to what is assumed in Fermi liquid approaches, finite temperature behavior in this regime proves largely…
We calculate the temperature dependence of the transport properties of heavy-fermion systems such as resistivity, optical conductivity, thermoelectric power, the electronic part of the thermal conductivity, and the "figure of merit." The…
The transport coefficients of the Anderson model are calculated by extending Wilson's NRG method to finite temperature Green's functions. Accurate results for the frequency and temperature dependence of the single--particle spectral…
We perform first principles calculations of the magnetocrystalline anisotropy energy in the five L10 FePt samples studied experimentally by Ding et al. [J. App. Phys. 97, 10H303 (2005)]. The effect of temperature-induced spin fluctuations…
We calculate the temperature dependence of conductivity due to interaction correction for a disordered itinerant electron system close to a ferromagnetic quantum critical point which occurs due to a spin density wave instability. In the…
An important contribution to the thermoelectric and spin-caloric transport properties in magnetic materials at elevated temperatures is the formation of a spin-disordered state due to local moment fluctuations. This effect has not been…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
Atomistic spin model simulations are immensely useful in determining temperature dependent magnetic prop- erties, but are known to give the incorrect dependence of the magnetization on temperature compared to exper- iment owing to their…
Using the density functional theory (DFT) formulated within the framework of the plane-wave basis projector augmented wave (PAW) method, the temperature-dependent elastic properties of MgRE (RE=Y, Dy, Pr, Sc, Tb) intermetallics with B2-type…