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Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their (exchange) interaction at a later stage. We show that this standard approach may break down…
The insulating state is one of the most basic electronic phases in condensed matter. This state is characterised by an energy gap for electronic excitations that makes an insulator electrically inert at low energy. However, for complex…
We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…
Using time-dependent density-functional theory, we investigate the electronic stopping power of self-irradiated silicon through non-adiabatic dynamics simulations. For specific velocities above 0.6 atom units, electronic stopping shows a…
Ti2O3 exhibits a unique metal-insulator transition (MIT) at approximately 450 K over a wide temperature range of ~ 150 K. This broad MIT accompanied by lattice deformation differs from the sharp MITs observed in most other transition-metal…
We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…
Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions.…
Nanoconfinement generally leads to drastic effect on the physical and chemical properties of ionic liquids. Here we investigate how the electrochemical reactivity in such media may be impacted inside nanoporous carbon electrodes. To this…
Crystalline materials with ultralow thermal conductivity are highly desirable for thermoelectric applications. Many known crystalline materials with low thermal conductivity, including PbTe and Bi2Te3, possess a special kind of chemical…
Advances in light sources and time resolved spectroscopy have made it possible to excite specific atomic vibrations in solids and to observe the resulting changes in electronic properties but the mechanism by which phonon excitation causes…
Ion conduction in noncrystals (glasses, polymers, etc) has a number of properties in common. In fact, from a purely phenomenological point of view, these properties are even more widely observed: ion conduction behaves much like electronic…
The phonon and electronic properties, the Eliashberg function and the temperature dependence of resistance of electride Ca2N are investigated by the DFT-LDA plane-wave method. The phonon dispersion, the partial phonon density of states and…
Effects of electron-phonon interactions on the band structure can be experimentally investigated in detail by measuring the temperature dependence of energy gaps or critical points (van Hove singularities) of the optical excitation spectra.…
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…
Recently, it was predicted that if all one-electron states in a non-interacting disordered system are localized, the interaction between electrons in the absence of coupling to phonons leads to a finite-temperature metal-insulator…
We study the evolution of structural disorder under cooling in supercooled liquids, focusing on covalent networks. We introduce a model for the energy of networks that incorporates weak non-covalent interactions. We show that at…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
We show how the coupling between the phonons and electrons in a strongly correlated metal can result in phonon frequencies which have a non-monotonic temperature dependence. Dynamical mean-field theory is used to study the Hubbard-Holstein…
Various intermetallic compounds harbor subtle electronic correlation effects. To elucidate this fact for the Fe-Al system, we perform a realistic many-body investigation based on the combination of density functional theory with dynamical…
Sufficiently large electric current applied to metallic nanostructures can bring them far out-of-equilibrium, resulting in non-Ohmic behaviors characterized by current-dependent resistance. We experimentally demonstrate a linear dependence…