Related papers: Native point defects in $Ti_3GeC_2$ and $Ti_2GeC$

Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid state theory due to the interaction of magnetic disorder, vibrations, and structural relaxations. CrN is a material where these…

We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…

The anti-perovskite superconductor MgC$_{0.93}$Ni$_{2.85}$ was studied using high-resolution x-ray Compton scattering combined with electronic structure calculations. Compton scattering measurements were used to determine experimentally a…

Silicon Carbide (SiC) is a wide bandgap semiconductor material recently being used in replacement of traditional semiconductors for high-voltage power device applications. Radiation environments induce defects through displacement damage in…

A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The energy band…

Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…

Resistivity and thermoelectric power (TEP) measurements on CeFe$_2$ and two of its pseudo-binaries Ce(Fe, 5% Ir)$_2$ and Ce(Fe, 7% Ru)$_2$ between 78K and 275K are reported. The resistivity data are analysed in terms of contributions from…

We report a study of physical properties of two quasi-low dimensional metals YNiC$_2$ and LuNiC$_2$ including the investigation of transport, magnetotransport, galvanomagnetic and specific heat properties. In YNiC$_2$ we reveal two…

The \emph{p}-type Bi$_{2}$Se$_{3}$ is much desirable as a promising thermoelectric material and topological insulator, while the naturally grown Bi$_{2}$Se$_{3}$ is always \emph{n}-type doped by native point defects. Here we use…

This study shows a method of enhancing the thermoelectric properties of GeTe-based materials by Ti and Bi co-doping on cation sites along with self-doping with Ge via simultaneous optimization of electronic (via crystal field engineering,…

Incommensurate lattice fluctuations are present in the beta_L phase (T_c = 1.5 K) of ET_2I_3 (where ET is BEDT-TTF - bis(ethylenedithio)tetrathiafulvalene) but are absent in the beta_H phase (T_c = 7 K). We propose that the disorder in the…

We present a comprehensive computational study of the electronic, thermal, and thermoelectric (TE) properties of gallium nitride nanowires (NWs) over a wide range of thicknesses (3--9 nm), doping densities ($10^{18}$--$10^{20}$ cm$^{-3}$),…

I present the results of first principles calculations of the phonon dispersions and electron-phonon coupling for BaTi$_2$Sb$_2$O. The phonon dispersions show a weak lattice instability near the zone corners that leads to a charge-density…

The atomic structure, energy of formation, and electronic states of vacancies in H-passivated Ge nanocrystals are studied by density functional theory (DFT) methods. The competition between quantum self-purification and the free surface…

The carbon vacancy in $4H$-SiC is a powerful minority carrier recombination center and a major cause of degradation of SiC-based devices. Despite the extensiveness of the literature regarding the characterization and modeling of the defect,…

The superconducting energy gap in $\rm DyNi_2B_2C$ has been investigated using a point-contact technique based on the Andreev reflection from a normal (N)-superconductor (S) boundary, where N is Ag. The observed differential resistance…

We present a combined density-functional-perturbation-theory and inelastic neutron scattering study of the lattice dynamical properties of YNi2B2C. In general, very good agreement was found between theory and experiment for both phonon…

We present a comprehensive first-principles investigation of a hypothetical cubic Pm-3m phase of the ternary hydride NaAlH3, focusing on its lattice dynamics, electronic structure, and electron-phonon-mediated superconducting properties at…

Inelastic neutron measurements of the high-temperature lattice excitations in NaI show that in thermal equilibrium at 555 K an intrinsic mode, localized in three dimensions, occurs at a single frequency near the center of the spectral…

Using density-functional-based methods, we show that the hole-doped Li_{x}BC and Na_{x}BC in P6_{3}/mmc crystal structure and C_{x} in graphite structure are capable of showing superconductivity, possibly with a T_{c} much higher than that…