Related papers: A simple model for vacancy order and disorder in d…
We consider the extended Hubbard model on a two-dimensional square lattice at half-filling. The model is investigated using the strong coupling diagram technique. We sum infinite series of ladder diagrams allowing for full-scale charge and…
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work, we introduce a distinct computational high-throughput…
Structural defects are important for both solid-state chemistry and physics, as they can have a significant impact on chemical stability and physical properties. Here, we identify a vacancyinduced pseudo-gap formation in antiferromagnetic…
We report $^{93}$Nb and $^{121}$Sb NMR and $^{57}$Fe M\"{o}ssbauer studies combined with DFT calculations of Nb$_{1-x}$Ti$_x$FeSb ($0\leqslant x \leqslant0.3$), one of the most promising thermoelectric systems for applications above 1000 K.…
In strongly correlated electronic systems, several novel physical properties are induced by the orbital degree of freedom. In particular, orbital degeneracy near the Fermi level leads to spontaneous symmetry breaking, such as the nematic…
Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to halide perovskites for various opto-electronic applications. Among these Cs$_{2}$TiBr$_{6}$ has been reported as a stable absorber…
Using an all-electron, first principles, Landau-type theory, we study the nature of short-range order and compositional phase stability in equiatomic refractory high entropy alloys, NbMoTa, NbMoTaW, and VNbMoTaW. We also investigate…
Intervalley collisions, which scatter electrons from one valley or band to another, can be detrimental to thermoelectric performance in materials with multiple valleys/bands. In this study, density functional theory is used to investigate…
We point to a class of materials representing an exception to the Daltonian view that compounds maintain integer stoichiometry at low temperatures, because forming stoichiometry-violating defects cost energy. We show that carriers in the…
We examine a two-dimensional nonequilibrium lattice model where particles adsorb at empty sites and desorb when the number of neighbouring particles is greater than a given threshold. In a certain range of parameters the model exhibits…
Heusler compounds have emerged as important thermoelectric materials due to their combination of promising electronic transport properties, mechanical robustness and chemical stability -- key aspects for practical device integration. While…
Disorder can profoundly affect the transport properties of a wide range of quantum materials. Presently, there is significant disagreement regarding the effect of disorder on transport in the disordered Bose-Hubbard (DBH) model, which is…
This manuscript presents a working model linking chemical disorder and transport properties in correlated-electron perovskites with high-entropy formulations and a framework to actively design them. We demonstrate this new learning in…
It has been recently shown that 2D systems can exhibit crystalline phases with long-range translational order showcasing a striking violation of the Hohenberg-Mermin-Wagner (HMW) theorem which is valid at equilibrium. This is made possible…
The optical properties of the charge-ordering ($CO$) phase of the one-dimensional (1D) half-filled spinless Holstein model are derived at zero temperature within a well-known variational approach improved including second-order lattice…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
We report a combined theoretical and experimental study of a novel quaternary Heusler system CoFeVSb from the view point of room temperature spintronics and thermoelectric applications. It crystallizes in cubic structure with small…
Deviations from diffusive heat transport in high thermal conductivity crystalline insulators are generally understood within the framework of the phonon Boltzmann Transport Equation. However, for low thermal conductivity materials with…
Fundamentally understanding lattice dynamics and thermal transport behavior in liquid-like, partially occupied compounds remains a long-standing challenge in condensed matter physics. Here, we investigate the microscopic mechanisms…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…