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Ab initio linear-response calculations are reported of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
A quantitative analysis of the process of condensation of bosons both in harmonic traps and in gases is made resorting to two ingredients only: Bose classical distribution and spectral discretness. It is shown that in order to take properly…
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanical properties. Certain groups of solid phases, such as the…
Here we introduce a new approach to compute the finite temperature lattice dynamics from first-principles via the newly developed slave mode expansion. We study PbTe where inelastic neutron scattering (INS) reveals strong signatures of…
High quality single crystals of Bi2Se3 were grown using a modified Bridgman technique, the detailed study were carried out using Raman spectroscopy and characterized by Laue diffraction and high resolution transmission electron microscopy.…
The Schr\"odinger equation and Bloch theorem are applied to examine a system of protons confined within a periodic potential, accounting for deviations from ideal harmonic behavior due to real-world conditions like truncated and…
The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
Many complex intermetallic structures possess cage-like environments that can host additional guest atoms. In Al$_{10}$V, these atoms give rise to low-frequency, localized vibrations (Einstein modes) that dominate the thermodynamic response…
We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the \textit{ab…
The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
Comparing the entropies of hard spheres in the limit of close packing, for different stacking sequences of the hexagonal layers, has been a challenge because the differences are so small. Here we present a new method based on a…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
The density of ions trapped in a harmonic potential in one dimension is not uniform. Consequently the eigenmodes are not phonons. We calculate the long wavelength modes in the continuum limit, and evaluate the density of states in the short…
We study the structure of hadronic protoneutron stars within the finite temperature Brueckner-Bethe-Goldstone theoretical approach. Assuming beta-equilibrated nuclear matter with nucleons and leptons in the stellar core, with isothermal or…
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…
As a fundamental physical quantity of thermal phonons, temporal coherence participates in a broad range of thermal and phononic processes, while a clear methodology for the measurement of phonon coherence is still lacking. In this Lettter,…
The non-extensive self-consistent theory describing the thermodynamics of hadronic systems at high temperatures is used to derive some thermodynamical quantities, as pressure, entropy, speed of sound and trace-anomaly. The calculations are…