Related papers: Titanium $\alpha - \omega$ phase transformation pa…
Rare-earth nickelates exhibit a remarkable metal-insulator transition accompanied by a structural transition associated with a lattice `breathing' mode. Using model considerations and first-principles calculations, we present a theory of…
Lithium niobate-tantalate mixtures have garnered considerable interest for their ability to merge the desirable properties of both end members, enabling diverse high-value applications, such as high-performance faradaic capacitors,…
In moir\'e heterostructures, gate-tunable insulating phases driven by electronic correlations have been recently discovered. Here, we use transport measurements to characterize the gate-driven metal-insulator transitions and the metallic…
The influence of electronic structure evolution upon pressure on the temperature dependencies of electrical resistivity of pure Np, Pu, Am, and Cm metals have been investigated within coherent potential approximation (CPA) for many-bands…
Synchrotron x-ray diffraction experiments were performed on BaFe$_2$As$_2$ and Sr(Fe$_{1-x}$Co$_{x}$)$_2$As$_2$ single crystals as a function of temperature and applied magnetic field along the tetragonal $[1 \bar{1} 0]$ direction,…
Understanding electronic properties of sub-stoichiometric phases of titanium oxide such as Magn\'eli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magn\'eli phase Ti4O7 together…
Usually the ions of a particular element in solids are in positive or negative oxidation states, depending upon the chemical environment. It is highly unusual for an atom having both positive as well as negative oxidation states…
We extend the solid-state nudged elastic band method to handle a non-conserved order parameter - in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the…
This is the first study of the effect of pressure on transition metal dichalcogenides intercalated by atoms that order magnetically. Co$_{1/3}$NbS$_2$ is a layered system where the intercalated Co atoms order antiferromagnetically at T$_N$…
A-122 pnictides (A an alkaline earth element) possess striped antiferromagnetic states of orthorhombic (OR) symmetry and nonmagnetic states of tetragonal (T) symmetry. Based on total energy calculations, we show that the T = 0K…
We report our detailed analysis of a table-top system for the measurement of the weak-force-induced electric dipole moment of a ground state hyperfine transition carried out in an atomic beam geometry. We describe an experimental…
Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of…
First-principles calculations are performed for electronic structures of two high pressure phases of solid selenium, $\beta$-Po and bcc. Our calculation reproduces well the pressure-induced phase transition from $\beta$-Po to bcc observed…
Kinetics of polymorphous "gamma"-"alfa" transformation in Fe is studied numerically within a model taking into account both lattice and magnetic degrees of freedom, based on first-principle calculations of the total energy for different…
Based on {\em ab initio} density functional calculations, we propose $\gamma$-P and $\delta$-P as two additional stable structural phases of layered phosphorus besides the layered $\alpha$-P (black) and $\beta$-P (blue) phosphorus…
The effect of pressure on the hexagonal close-packed structure of titanium is investigated. The lattice parameters of the equilibrium structure were determined in terms of the Gibbs free energy using the Epitaxial Bain Path method. When…
Metallic hydrogen is expected to exhibit remarkable physics. Examples include high-temperature superconductivity and possible novel types of quantum fluids. These could have revolutionary practical applications. The pressures required to…
The response to compression of the clathrate type-II structure Ge(cF136) is investigated by means of \textit{ab initio} small-cell metadynamics at different temperatures and pressures. At lower pressure $p$=2.5 GPa the metastable metallic…
Silicon telluride (Si2Te3) is a two-dimensional semiconductor with unique structural properties due to the size contrast between Si and Te atoms. A recent experiment shows that the material turns metallic under hydrostatic pressure, while…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…