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Pressure not only provides a powerful way to tune the crystal structure of transition metal dichalcogenides (TMDCs) but also promotes the discovery of exotic electronic states and intriguing phenomena. Structural transitions from the…
Alkaline-earth metal oxides, in particular MgO and CaO dominate Earths lower mantle, therefore, exploring high pressure behavior of this class of compounds is of significant geophysical research interest. Among all these compounds, BaO…
The spectacular metal-to-insulator transition of V2O3 can be progressively suppressed in thin film samples. Evidence for phase separation was observed using microbridges as a mesoscopic probe of transport properties where the same film…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
We investigate the structural and magnetic properties of Mn$_{2}$FeGa for different phases(cubic, hexagonal and tetragonal) reported experimentally using density functional theory. The relative structural stabilities, and the possible phase…
Applying the time-dependent Ginzburg-Landau equations, transitions between metastable states of a superconducting ring are investigated in the presence of an external magnetic field. It is shown that if the ring exhibits several metastable…
Oxygen exhibits structural phase transformation from non-metallic $\epsilon$-O2 phase into metallic $\zeta$-O2 phase at pressure of P = 96 GPa (Desgreniers et al 1990 J. Phys. Chem. 94 1117; Akahama et al 1995 Phys. Rev. Lett. 74 4690).…
The appropriateness of including Hg among the transition metals has been debated for a long time. Although the synthesis of HgF$_{4}$ molecules in gas phase was reported before, the molecules show strong instabilities and dissociate.…
The structural, magnetic, and electronic properties of (STO)$_4$/(YTO)$_2$ superlattice consisting of Mott insulator YTiO$_3$ (YTO) and band insulator SrTiO$_3$ (STO) under strain are investigated by the density-functional-theory plus…
Understanding ferroelectricity is of both fundamental and technological importance to further stimulate the development of new materials designs and manipulations. Here, we perform an in-depth first-principle study on the well-known…
In recent yerars, Bismuth sodium titanate (BNT) and BNT-based piezoelectric materials have proved potential for lead-free piezoelectric technologies. Such materials' complicated phase structure is crucial to their thermo-electromechanical…
A new method for calculating the critical point parameters (density, temperature, pressure and electrical conductivity) and binodal of vapor-liquid (dielectric-metal) phase transition is proposed. It is based on the assumption that…
The ultrafast electronic structures of the charge density wave material 1T-TiSe$_2$ were investigated by high-resolution time- and angle-resolved photoemission spectroscopy. We found that the quasiparticle populations drove ultrafast…
The succession of suggested mechanisms of solid-state phase transitions - Second-order, Lambda, Martensitic, Displacive, Topological, Order-Disorder, Soft-mode, Incommensurate, Scaling and Quantum - are analyzed and explained why they…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamental mechanisms governing EPTs in…
$\alpha$-Li$_3$PS$_4$ is a promising solid-state electrolyte with the highest ionic conductivity among its polymorphs. However, its formation presents a thermodynamic paradox: the $\alpha$-phase is the equilibrium phase at high temperature…
The equilibrium configuration of an engineering structure, able to withstand a certain loading condition, is usually associated with a local minimum of the underlying potential energy. However, in the nonlinear context, there may be other…