Related papers: An efficient method for calculating thermoelastic …
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…
Historically, the thermodynamic behavior of gasses was described first and the derived equations were adapted to solids. It is suggested that the current thermodynamic description of solid phase is still incomplete because the isothermal…
Interest in first-principles calculations within the multiferroic community has been rapidly on the rise over the last decade. Initially considered as a powerful support to explain experimentally observed behaviours, the trend has evolved…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
The application of first-principles calculations for predicting lattice thermal conductivity (LTC) in crystalline materials, in conjunction with the linearized phonon Boltzmann equation, has gained increasing popularity. In this…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
We present an efficient method to mix well converged ab initio forces with simpler and faster ones in molecular dynamics. While the cheap forces are evaluated every time step, the converged ones correct the trajectory only every n time…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
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…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
We study the electroacoustic properties of aluminum scandium nitride crystals Al$_{1-x}$Sc$_x$N with the metastable wurtzite structure by means of first-principles calculations based on density functional theory. We extract the material…
Using first-principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and non-local many-body correlation terms, in…
The key problem of statistical physics standing over one hundred years is how to exactly calculate the partition function (or free energy) of many-body interaction systems, which severely hinders application of the theory for realistic…
Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…
We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH$_{2}$ and Th$_{4}$H$_{15}$) based on the density functional theory with generalized gradient…
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of recent investigations, experimental and theoretical, have…
We consider a system of equations that model the temperature, electric potential and deformation of a thermoviscoelastic body. A typical application is a thermistor; an electrical component that can be used e.g. as a surge protector,…