Related papers: Electronic correlations, spectral and magnetic pro…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m-HfO$_2$) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic…
The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron…
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…
We introduce a Heisenberg Hamiltonian for describing the magnetic properties of GaMnAs. Electronic degrees of freedom are integrated out leading to a pairwise interaction between Mn spins. Monte Carlo simulations in large systems are then…
Using the state-of-art dynamical mean-field theory combined with density functional theory method, we have performed systematic study on the temperature and pressure dependent electronic structure of ferromagnetic quantum critical material…
We present a de Haas-van Alphen study of the Fermi surface of the low temperature antiferromagnet CeZn11 and its non-magnetic analogue LaZn11, measured by torque magnetometry up to fields of 33T and at temperatures down to 320 mK. Both…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…
Electronic correlated systems are often well described by dynamical mean field theory (DMFT). While DMFT studies have mainly focused hitherto on one-particle properties, valuable information is also enclosed into local two-particle Green's…
Two-dimensional (2D) van der Waals ferromagnets have potential applications as next-generation spintronic devices and provide a platform to explore the fundamental physics behind 2D magnetism. The dual nature (localized and itinerant) of…
We report the pressure response of charge-density-wave (CDW) and ferromagnetic (FM) phases of the rare-earth intermetallic SmNiC2 up to 5.5 GPa. The CDW transition temperature (T_{CDW}), which is reflected as a sharp inflection in the…
The electronic friction-Langevin dynamics (EF-LD) offers a simplified framework for describing nonadiabatic effects at metal surfaces, particularly in electrochemical and molecular electronic applications. We investigate the electronic…
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…
Recently synthesized quadruple perovskite CuCu$_3$Fe$_2$Re$_2$O$_{12}$ possesses strong ferromagnetism and unusual electron properties, including enhanced electronic specific heat. Application of the first principles electronic structure…
We study self-energy effects induced by strong magnetic fluctuations in the paramagnetic phase of strongly-correlated itinerant magnets within the density functional theory combined with the dynamical mean field theory (DFT+DMFT approach)…
We review the leading momentum, frequency and temperature dependences of the single particle self-energy and the corresponding term in the entropy of a two dimensional Fermi liquid (FL) with a free particle spectrum. We calculate the…
Alloys of hexagonal $\delta$-phase UZr$_2$ have been synthesized and studied by means of heat capacity, magnetic susceptibility, magnetization, electrical resistivity, magnetoresistance, thermoelectric power, thermal conductivity…