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Hydrogen-based compounds have attracted significant attention in recent years due to the discovery of conventional superconductivity with high critical temperature under high pressure, rekindling hopes for searching room temperature…

The layered van der Waals material ZrTe$_5$ is known as a candidate topological insulator (TI), however its topological phase and the relation with other properties such as an apparent Dirac semimetallic state is still a subject of debate.…

A general calculation of high pressure induced transition temperature (T c) increases for oxide superconductors gives a good description for the Hg-Ba-Ca-Cu-O system. Predictions are made of the maximum T^ cP theo =163, 154, and 111K…

Accurate prediction of electron temperature ($T_{\rm e}$) is critical for non-equilibrium plasma applications ranging from hypersonic flight to plasma-assisted combustion. We recently proposed a thermodynamically consistent model for…

Quantum spin Hall insulators (QSHIs) based on HgTe and three-layer InAs/GaSb quantum wells (QWs) have comparable bulk band-gaps of about 10--18~meV. The former however features a band-gap vanishing with temperature, while the gap in…

The energy spectrum of the valence band in HgTe/Cd$_x$Hg$_{1-x}$Te quantum wells with a width $(8-20)$~nm has been studied experimentally by magnetotransport effects and theoretically in framework $4$-bands $kP$-method. Comparison of the…

Heusler type compounds have long been recognized as potential thermoelectric (TE) materials. Here, the experimentally observed TE properties of Fe$_{2}$VAl are understood through electronic structure calculations in the temperature range of…

While the ground state phase diagram of the correlated flat-band systems have been intensively investigated, the dynamic and thermodynamic properties of such lattice models are less explored, but it is the latter which is most relevant to…

The unique electronic and crystal structures driven by external pressure in transition metal chalcogenides (TMCs) can host emergent quantum states. Here we report pressure-induced metallization, nontrivial $Z_2$ band topology and…

Flat bands may offer a route to high critical temperatures of superconductivity. It has been predicted that the quantum geometry of the bands as well as the ratio of the number of flat bands to the number of orbitals determine flat band…

The thermodynamics of phase transitions between phases that are size-mismatched but coherent differs from conventional stress-free thermodynamics. Most notably, in open systems such phase transitions are always associated with hysteresis.…

Motivated by recent studies on topologically non-trivial moir\'{e} bands in twisted bilayer transition metal dichalcogenides (TMDs), we study MoTe$_2$ bilayer systems subject to pressure, which is applied perpendicular to the material…

We study theoretically phonon-assisted relaxation and tunnelling in a system composed of a quantum dot which is coupled to a quantum well. Within the kp method combined with the L\"owdin elimination, we calculate the electron states. We…

We study theoretically 2D HgTe/CdTe quantum well topological insulator (TI) illuminated by circularly polarized light with frequencies higher than the difference between the equilibrium Fermi level and the bottom of the conduction band (THz…

The volume change and heat capacity at the ferromagnetic phase transition in CoS2 were measured at high pressures using X-rays generated by the Argonne synchrotron light source and by ac-calorimetry, respectively. The transition entropy,…

The 3D- and 2D- behaviour of wide parabolic PbTe single quantum wells, which consist of PbTe p-n-p-structures, are studied theoretically and experimentally. A simple model combines the 2D- subband levels and the 3D-Landau levels in order to…

Quantum phase transitions in quantum matter occur at zero temperature between distinct ground states by tuning a nonthermal control parameter. Often, they can be accurately described within the Landau theory of phase transitions, similarly…

The complexity of strongly correlated electron physics in vanadium dioxide is exemplified as its rich phase diagrams of all kinds, which in turn shed light on the mechanisms behind its various phase transitions. In this work, we map out the…

The two-dimensional transition metal dichalcogenides (TMDs) have been proposed as candidates for the channel material in future field effect transistor designs. The heterophase design which utilizes the metallic T- or T' phase of the TMD as…

Temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K temperature range, i.e., from ultra-low to…