Related papers: Anisotropic temperature-dependent lattice paramete…
We evaluate the transport properties such as shear viscosity ($\eta$), bulk viscosity ($\zeta$) and their ratios over entropy density ($s$) for hadronic matter using relativistic non-extensive Boltzmann transport equation (NBTE) in…
The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of…
We have investigated the finite temperature elastic properties of AlRE (RE=Y, Tb, Pr, Nd, Dy) with B2-type structures from first principles. The phonon free energy and thermal expansion is obtained from the quasiharmonic approach based on…
The anharmonic phonon properties of SnSe in the Pnma phase were investigated with a combination of experiments and first-principles simulations. Using inelastic neutron scattering (INS) and nuclear resonant inelastic X-ray scattering…
The current status of implementing Tsallis (nonextensive) statistics on high-energy physics is briefly reviewed. The remarkably low freezeout-temperature, which apparently fails to reproduce the first-principle lattice QCD thermodynamics…
We calculate the temperature-dependent elastic constants of palladium, platinum, copper and gold within the quasi-harmonic approximation using a first-principles approach and evaluating numerically the second derivatives of the Helmholtz…
The lattice thermal conductivities of silicon clathrate frameworks II and VIII are investigated by using ab initio lattice dynamics and iterative solution of the linearized Boltzmann transport equation(BTE) for phonons. Within the…
We conduct first-principles theoretical studies to investigate the temperature-dependent phonon properties of orthorhombic SrZrO$_3$ (SZO) perovskite. Our calculations include the quasiharmonic approximation, in which we explored mode…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
In the ongoing search for innovative thermoelectric (TE) materials with superior TE performance globally, we aim to investigate the possible use of half-Heusler alloy CoHfSi in TE applications. We analyzed the structure stability,…
Anisotropic displacement parameters (ADPs) are commonly used in crystallography, chemistry and related fields to describe and quantify thermal motion of atoms. Within the very recent years, these ADPs have become predictable by lattice…
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…
Inelastic neutron scattering measurements on silver oxide (Ag$_2$O) with the cuprite structure were performed at temperatures from 40 to 400\,K, and Fourier transform far-infrared spectra were measured from 100 to 300\,K. The measured…
A first order phase transition at the electroweak scale would lead to the production of gravitational waves that may be observable at upcoming space-based gravitational wave (GW) detectors such as LISA (Laser Interferometer Space Antenna).…
We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…
The quasi-particle model of quark gluon plasma (QGP) is revisited here with thermodynamically consistent formalism, different from earlier studies, without the need of temperature dependent bag constant as well as other effects such as…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
This paper brings out results of a measurement campaign aiming to determine the temperature coefficients of synthetic quartz elastic constants at liquid helium temperature. The method is based on the relationship between the resonance…