相关论文: Charge-transfer effect on local lattice distortion…
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we…
The non-relativistic large-$Z$ expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works report results of fitting the terms beyond the dominant…
In the classical model of atomic polarizability, atomic charges are displaced by an applied electric field, assuming the electron cloud remains spherically symmetric but with its center shifted from the nucleus, thereby inducing an electric…
In bilayers of two-dimensional (2D) semiconductors with stacking arrangements which lack inversion symmetry charge transfer between the layers due to layer-asymmetric interband hybridisation can generate a potential difference between the…
We present a comprehensive first-principles investigation of defects in 4$H_b$-TaS$_2$. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-insulating 1T and metallic 1H layers gives rise to exotic…
In the quasi-2D electron systems of the layered transition metal dichalcogenides (TMD) there is still a controversy about the nature of the transitions to charge-density wave (CDW) phases, i.e. whether they are described by a Peierls-type…
Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the…
High-entropy alloys (HEAs) exhibit various physical properties, such as high microhardness for structured materials and high efficiency for catalysis. These features are recognized as a cocktail effect of five or more elements that…
High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…
High entropy alloys (HEAs) are considered as a novel class of materials with a large number of components available in nearly equatomic proportions. One of the characteristic properties of HEAs was believed to be so-called "sluggish"…
Ultrafast charge transfer processes provide a facile way to create interlayer excitons in directly contacted transition metal dichalcogenide (TMD) layers. More sophisticated heterostructures composed of TMD/hBN/TMD enable new ways to…
In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %) in comparison with a model alloy representative…
High-entropy alloys (HEAs) are potential candidates for applications as refractory materials. While dual-phase refractory HEAs containing an ordered phase exhibit high hardness, there is high interest in developing intermetallic-free and…
Understanding charge transport in semiconductor quantum dot (QD) assemblies is important for developing the next generation of solar cells and light-harvesting devices based on QD technology. One of the key factors that governs the…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
The impact of local and nonlocal density-density interactions on the electronic instabilities in the honeycomb lattice is widely investigated. Some early studies proposed the emergence of interaction-induced topologically nontrivial phases,…
A comprehensive study of selected properties of four (TiZrNbCu)_1-xNi_x (x \le 0.25) amorphous high entropy alloys (a-HEA) has been performed. The samples were ribbons about 20 \mum thick and their fully amorphous state was verified by…
The double detonation is a widely discussed explosion mechanism for Type Ia supernovae, whereby a helium shell detonation ignites a secondary detonation in the carbon/oxygen core of a white dwarf. Even for modern models that invoke…
Substitution of La by Sr in the 25% Ni doped charge transfer insulator LaFeO3 creates structural changes that inflect the electrical conductivity caused by small polaron hopping via exchange interactions and charge transfer. The…
High-entropy alloys (HEAs) are attracting attention due to their exceptional properties, such as enhanced mechanical toughness, superconducting robustness, and thermoelectric performance. Numerous HEAs have been developed for diverse…