Related papers: Effect of chemical disorder on the electronic stop…
Using a large-N approach, we study the effect of disorder in the Kondo-screened phase of heavy-fermion materials. We demonstrate that the strong feedback between the hybridization and the conduction electron charge density magnifies the…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
The recently reported nickel carbide superconductor, body centered tetragonal $I4/mmm$ Th$_2$NiC$_2$ with T$_c$ = 8.5 K increasing to 11.2 K upon alloying Th with Sc, is found to have very fine structure in its electronic spectrum,…
This manuscript presents the general approach to the understanding of the connection between bonding mechanism and electronic structure of graphene on metals. To demonstrate its validity, two limiting cases of the "weakly" and "strongly"…
Tailoring the electronic and optical properties of nitride-based alloys for optoelectronic applications in the ultraviolet and red spectral range has attracted significant attention in recent years. Adding boron nitride (BN) to indium…
Equiatomic NiCoCr solid solutions have been recently shown to display exceptional mechanical properties, that have been suggested to be linked to nanostructural short-range order (SRO) features that may arise from thermal treatments, such…
$\beta$-Si$_{6-z}$Al$_{z}$O$_{z}$N$_{8-z}$ is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes. In this work, the electronic structure of a series of ordered and disordered…
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…
The simultaneous condensation of electronic and structural degrees of freedom gives rise to new states of matter, including superconductivity and charge-density-wave formation. When exciting such a condensed system, it is commonly assumed…
The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…
First-principles, density-functional-based electronic structure calculations are employed to study the changes in the electronic properties of ZnC_{y}Ni_{3} and MgC_{y}Ni_{3} using the Korringa-Kohn-Rostoker coherent-potential approximation…
Disorder effects on the density of states and electronic conduction in metallic carbon nanotubes are analyzed by a tight binding model with Gaussian bond disorder. Metallic armchair and zigzag nanotubes are considered. We obtain a…
We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is…
Superconducting high-entropy alloys have recently emerged as a new platform for exploring superconductivity in highly disordered metallic systems and may offer advantages for applications requiring mechanical robustness and tolerance to…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
The mechanical properties of the stoichiometric B2 $\beta$-phase of NiAl are well established, however the effect of off-stoichiometric composition on the fracture toughness has not yet been systematically studied over the entire…
The interrelation between disorder and interactions in two dimensional electron liquid is studied beyond weak coupling perturbation theory. Strong repulsion significantly reduces the electronic density of states on the Fermi level. This…
We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…
We report the effect of 3d metal Cobalt (Co) and Nickel (Ni) doping on the FeTe0.5Se0.5 superconductor with the nominal composition range Fe1-xMxTe0.5Se0.5 (M = Co, Ni and x = 0.00, 0.01 0.02, 0.05, and 0.10). Samples are synthesized…
We study the phase behaviour of the Al$_x$CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of…