Related papers: Ab Initio Study of the Structural Phase Transition…
We study the phase structure of the random-plaquette Z_2 lattice gauge model in three dimensions. In this model, the "gauge coupling" for each plaquette is a quenched random variable that takes the value \beta with the probability 1-p and…
We study the phase transition from a topological to a normal insulator with concentration $x$ in (Bi$_{1-x}$In$_{x})_2$Se$_3$ and (Bi$_{1-x}$Sb$_{x})_2$Se$_3$ in the Bi$_2$Se$_3$ crystal structure. We carry out first-principles calculations…
The dynamic structures of the cubic and tetragonal phase in BaTiO3 and its dielectric response above the cubic-to-tetragonal phase transition temperature (Tp) are studied by first-principles molecular dynamics (MD) simulation. It's shown…
Here we report the discovery of superconductivity in multiple phases of the compressed GeSb2Te4 (GST) phase change memory alloy, which has attracted considerable attention for the last decade due to its unusual physical properties with many…
As thermoelectric generators can convert waste heat into electricity, they play an important role in energy harvesting. The metal chalcogenide AgBiSe2 is one of the high-performance thermoelectric materials with low lattice thermal…
Photoexcited GeTe undergoes a non-thermal phase transition from a rhombohedral to a rocksalt crystalline phase. The microscopic mechanism and the nature of the transition are unclear. By using constrained density functional perturbation…
Single crystals of In-doped PbBi2Te4 are synthesized via a conventional solid-state method. Chemical analysis and hall measurements indicate that In replaces Pb, introducing n-type carriers, creating Pb1-xInxBi2Te4. A superconducting…
This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…
We show that polycrystalline GeSb2Te4 in the fcc phase (f-GST), which is an insulator at low temperature at ambient pressure, becomes a superconductor at elevated pressures. Our study of the superconductor to insulator transition versus…
Topological insulators are a novel class of quantum materials in which time-reversal symmetry, relativistic (spin-orbit) effects and an inverted band structure result in electronic metallic states on the surfaces of bulk crystals. These…
(Bi1-xSbx)2Te3 (x=0.60, 0.65, 0.68, 0.70, 0.75 and 0.80) mixed crystals have been synthesized by solid state reaction. In depth structural, thermal, transport and electronic properties are reported. Defect and disorder play a crucial role…
An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon mean-free path. We adapt the approach-to-equilibrium…
Finite-temperature phase transitions in quasi-one-dimensional quarter-filled systems are investigated by the extended Hubbard model with electron-lattice coupling. Using a quantum Monte Carlo method combined with the inter-chain mean-field…
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…
Tuning superconductivity in topological materials by means of chemical substitution, electrostatic gating, or pressure is thought to be an effective route towards realizing topological superconductivity with their inherent Majorana…
We observed superconductivity ($T_{c}$ $\simeq$2-3 K) in Li$_{x}$RhB$_{y}$ intermetallics wherein $x$ and $y$ vary over a wide compositional range. The crystal structure consists of cubic unit-cell ($a$ $\simeq$ 12.1 \AA ) with…
Structural, vibrational and dielectric properties of (Pb1-xBix)(Ti1-xMnx)O3 (PBTM) (0 x 0.50) polycrystalline ceramics have been examined as a function of temperature. Synchrotron-based powder x-ray diffraction was employed to confirm phase…
The superconductor Sn_{1-x}In_{x}Te is a doped topological crystalline insulator and has become important as a candidate topological superconductor, but its superconducting phase diagram is poorly understood. By measuring about 50 samples…
We develop an analytical theory for generic disorder-driven quantum phase transitions. We apply this formalism to the superconductor-insulator transition and we briefly discuss the applications to the order-disorder transition in quantum…
The electronic property and magnetic susceptibility of Ce$_3$Pd$_3$Bi$_4$ were systemically investigated from 18 K to 290 K for varying values of cell-volume using dynamic mean-field theory coupled with density functional theory. By…