相关论文: First-principles calculations of phase transition,…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
Recent experiments and computer simulations show that supercooled liquids around the glass transition temperature are "dynamically heterogeneous" [1]. Such heterogeneity is expected from the random first order transition theory of the glass…
Random first order transition theory is used to determine the role of attractive and repulsive interactions in the dynamics of supercooled liquids. Self-consistent phonon theory, an approximate mean field treatment consistent with random…
This work reports superconductivity studies in the intermetallic Ti$_{0.85}$Pd$_{0.15}$ performed in normal conditions and under hydrostatic pressure. The crystal structure of the compound has a body centered cubic at room temperature and…
The Debye temperature, T${_\theta}$=(h/2${\pi}$)/k${_B}$$\omega$$_\theta$, where the Debye frequency $\omega$$_\theta$ is integrated characteristic frequency of full phonon spectrum, $\alpha$$^2$($\omega$)F($\omega$). In the BCS theory,…
A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of the experi- mental phonon spectrum reveals the occurrence…
We combine density functional theory (DFT) within the local density approximation (LDA), the quasiharmonic approximation (QHA), and a model of vibrational density of states (VDoS) to calculate elastic moduli and sound velocities of alpha-…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
We have investigated various physical properties including phonon dispersion, thermodynamic parameters, optical constants, Fermi surface, Mulliken bond population, theoretical Vickers hardness and damage tolerance of anti-perovskite A3BX…
We report here the structural, electrical and magnetic properties of as-cast V$_{1-x}$Zr$_x$ alloys ($x$ =0 - 0.4) at low temperatures. We observe that all the alloys undergo successive peritectic and eutectic reactions during cooling from…
We have investigated the effect of hydrostatic pressure and temperature on phase stability of hydro-nitrogen solids using dispersion corrected Density Functional Theory calculations. From our total energy calculations, Ammonium Azide (AA)…
The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase transitions by first-principles (FP) methods are typically…
Due to a rapid change of the entropy density $s(T)$ across the critical temperature $T_c$ of the QCD phase transition, the pressure $P(T)$ and the energy density $e(T)$ above $T_c$ generally deviate from their Stefan-Boltzmann values. We…
The shear ($\eta$) and bulk ($\zeta$) viscosities are calculated in a quasiparticle relaxation time approximation. The hadron phase is described within the relativistic mean field based model with scaled hadron masses and couplings. The…
Although the rutile structure of TiO$_2$ is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly…
Measurements of temperature-dependent resistance and magnetization under hydrostatic pressures up to 2.13 GPa are reported for single-crystalline, superconducting BaBi$_3$. A temperature - pressure phase diagram is determined and the…
We present an ab-initio study of the temperature dependent elastic constants of BAs, a semiconductor that exhibits ultra-high thermal conductivity and is under investigation for thermal management in electronics. We test the consistency of…
Static and dynamical properties of elastic phase transitions under the influence of short--range defects, which locally increase the transition temperature, are investigated. Our approach is based on a Ginzburg--Landau theory for…
The density matrix renormalization group method is used to investigate the Peierls transition for the extended Hubbard model coupled to quantized phonons. Following our earlier work on spin-Peierls systems, we use a phonon spectrum that…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…