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Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new types of He-bearing compounds, MgHe and MgnHe (n = 6, 8, 10,…
The mechanism of anomalous superlinear temperature-dependent resistivity, $\rho (T)$, in the metallic unconventional clathrate BaNi$_2$P$_4$ was studied by examining its evolution with artificial disorder induced by low-temperature ($\sim$…
The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its…
Finite topological quantum systems can undergo continuous metastable quantum phase transitions to change their topological nature. Here we show how to nucleate the transition between ring currents and dark soliton states in a toroidally…
Transport and magnetic studies of PbTaSe$_2$ under pressure suggest existence of two superconducting phases with the low temperature phase boundary at $\sim 0.25$ GPa that is defined by a very sharp, first order, phase transition. The first…
The phase diagram and stability limits of diatomic solid nitrogen have been explored in a wide pressure--temperature range by several optical spectroscopic techniques. A newly characterized narrow-gap semiconducting phase $\eta$ has been…
We present an ab-initio study of the phase transition cd->beta-tin in Si and Ge under hydrostatic and non-hydrostatic pressure. For this purpose we have developed a new method to calculate the influence of non-hydrostatic pressure…
This study investigates the transport properties of a chiral elemental semiconductor tellurium (Te) under magnetic fields and pressure. Application of hydrostatic pressure reduces the resistivity of Te, while its temperature dependence…
For a long time a crystal structure of high-pressure epsilon-phase of solid oxygen was a mistery. Basing on the results of recent experiments that have solved this riddle we show that the magnetic and crystal structure of epsilon-phase can…
Vanadium oxides are strongly correlated materials which display metal-insulator transitions as well as various structural and magnetic properties that depend heavily on oxygen stoichiometry. Therefore, it is crucial to precisely control…
We study a simplified two-dimensional model for a cubic-to-orthorhombic phase transition occuring in certain shape-memory-alloys. In the low temperature regime the linear theory of elasticity predicts various possible patterns of martensite…
Study and comparison of over 30 examples of electron doped BaFe2As2 for transition metal (TM) = Co, Ni, Cu, and (Co/Cu mixtures) have lead to an understanding that the suppression of the structural/antiferromagnetic phase transition to low…
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…
Electronic phases that lie outside the equilibrium ground state offer a route to explore competing configurations in correlated materials. In 1T-TaS2, ultrafast excitation accesses a metallic hidden phase that is distinct from the…
Layered $\alpha$-In$_2$Se$_3$has been studied using a concomitant in-situ synchrotron angle dispersive powder x-ray diffraction and Raman spectroscopy study in a diamond anvil cell up to 60+ GPa, at room temperature. Helium, that remains…
U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability under extreme conditions of high-pressure is almost unknown, mounting up to latent risk in applications. Here, possible ordered phases in U-Zr…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density…
High-density and nanosized deformation twins in face-centered cubic (fcc)materials can effectively improve the combination of strength and ductility. However, the microscopic dislocation mechanisms enabling a high twinnability remain…