Related papers: Ab Initio Study of the Structural Phase Transition…
Using the self-consistent Born approximation, we study a topological phase transition appearing in bulk HgCdTe crystals induced \emph{uncorrelated} disorder due to both randomly distributed impurities and fluctuations in Cd composition. By…
Fluctuations of thermodynamic quantities are fundamental for the study of the QGP phase transition. Among several observables calculated on an event-by-event basis, the different measures of the charge and mean transverse momentum…
The exploration of superconductors in metastable phases by manipulating crystal structures through high-pressure techniques has attracted significant interest in materials science to achieve a high critical temperature ($T_c$). In this…
We report superconductivity in Sn$_{x}$NbSe$_{2-\delta}$, a topological nodal-line semimetal candidate with a noncentrosymmetric crystal structure. The superconducting transition temperature $T_{c}$ of this compound is extremely sensitive…
The pressure-temperature phase diagram of an intermediate-valence compound YbPd was revealed via simultaneous ac-calorimetry and electrical resistivity measurements. Two successive structural phase transition temperatures, $T_1$ = 125 K and…
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of…
Experimental measurements clearly reveal the presence of bulk superconductivity in the CsPbxBi4-xTe6 (0.3=<x=<1.0) materials, i.e. the first member of the thermoelectric series of Cs[PbmBi3Te5+m], these materials have the layered…
We study the insulator-to-superfluid transition in a two-dimensional disordered boson Hubbard model at zero temperature for intermediate strength of disorder at commensurate density. Via Monte Carlo calculations of the correlation functions…
The transition metal dichalcogenide PdTe$_2$ has attractive features based on its classification as a type-II Dirac semimetal and the occurrence of type-I superconductivity, providing a platform for discussion of a topological…
We address issues related to the presence of defects at finite-temperature topological transitions, in particular when defects are modeled in terms of further variables associated with a quenched disorder, corresponding to the limit in…
In a recent experiment, Siegrist et al. [Nature Materials 10, 202 (2011)] investigated the metal-insulator transition (MIT) of GeSb_2Te_4 on increasing annealing temperature. The authors conclude that this material exhibits a discontinuous…
Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…
We discuss standard and tighter upper bounds on the critical temperature $T_c$ of two-dimensional (2D) superconductors and superfluids versus particle density $n$ or filling factor $\nu$ for continuum and lattice systems from the…
The rich phase diagram of bulk Pr$_{1-x}$Ca$_{x}$MnO$_3$ resulting in a high tunability of physical properties gave rise to various studies related to fundamental research as well as prospective applications of the material. Importantly, as…
We image local superfluid density in single crystals of Pd-intercalated ErTe$_3$ below the superconducting critical temperature, $T_c$, well below the onset temperature, $T_{CDW}$, of (disordered) charge-density-wave order. We find no…
The phase diagram of $Pr_{1-x}Ca_xMnO_3$ is modified x $\le$ 0.3, which suggests a reevaluation of the phase diagram of other manganites in that doping region. Rather than an orbital ordered phase reaching up to high temperatures of…
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…
Some topological insulators become superconducting when doped with Cu and Pd. Superconductivity in a non-superconductor may be induced by proximity effect: i.e. Contacting a non-superconductor with a superconductor. The superconducting…
$\beta$-Ag$_2$Se is a promising material for room temperature thermoelectric applications and magneto-resistive sensors. However, no attention was paid earlier to the hysteresis in the temperature dependence of resistivity ($\rho$($T$)).…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…