Related papers: First-Principles-Based Thermodynamic Description o…
Exact and approximate expressions for thermodynamic characteristics of heated matter, which consists of particles with finite mass-widths, are constructed. They are expressed in terms of Fermi/Bose distributions and spectral functions,…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
For energy eigenfunctions of 1-dimensional tight binding model, the distribution of ratio of their nearest components, denoted by f(p), gives information for their fluctuation properties. The shape of f(p) is studied numerically for three…
A precise calculation that translates shifts of X-ray K-absorption edges to variations of thermodynamic properties allows quantitative characterization of interior thermodynamic properties of warm dense plasmas by X-ray absorption…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
We have investigated Vickers hardness and the thermodynamic properties of the recently discovered nanolaminate carbide Ti3SnC2 polymorphs using the first-principles calculations. The chemical bonding shows a combination of covalent, ionic…
Describing electron-phonon interactions in a solid requires knowledge of the electron-phonon matrix elements in the Hamiltonian. State-of-the-art first-principles calculations for the electron-phonon interaction are limited to the…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
This study presents the first-principles phonon calculations to understand the experimental thermal expansion ($\alpha(T)$) and lattice thermal conductivity ($\kappa_{L}$) of CoSi at high temperature region. Phonon dispersion is computed…
The dynamics in quantum magnets can often be described by effective models with bosonic excitations obeying a hard-core constraint. Such models can be systematically derived by renormalization schemes such as continuous unitary…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
In this Tutorial, we describe the use of the quasiharmonic approximation and first-principles density functional theory (DFT) to calculate and analyze the thermal expansion of insulating solids. We discuss the theory underlying the…
We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical-matrix using a supercell approach. In…
The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
This paper gives a short overview of the calculation of thermal properties of materials from first principles, using the Quasi-Harmonic Approximation (QHA). We first introduce some of the thermal properties of interest and describe how they…