Related papers: Thermodynamic properties for metal oxides from fir…
For the ideal Fermi gas that fills the space inside a cylindrical tube, there are calculated the thermodynamic characteristics in general form for arbitrary temperatures, namely: the thermodynamic potential, energy, entropy, equations of…
The structural, dielectric and dynamical properties of the low temperature antiferromagnetic orthorhombic phase of CaMnO$_3$ have been computed from first principles using a density functional theory approach within the local spin density…
The equation of state of liquid metallic hydrogen is solved numerically. Investigations are carried out at temperatures, which correspond both to the experimental conditions under which metallic hydrogen is produced on earth and the…
In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and…
Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in…
The formation of ultrathin oxide layers on metal surfaces is a non-thermally-activated process which takes place spontaneously at very low temperatures within nanoseconds. This paper reports mechanistic details of the initial oxidation of…
Intrinsic discrete nature in thermodynamic properties of Fermi gases appears under strongly confined and degenerate conditions. For a rectangular confinement domain, thermodynamic properties of an ideal Fermi gas are expressed in their…
A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 solid solutions near its morphotropic phase boundary. The use…
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of…
In this paper we study the thermal effective behaviour for 3D multiphase composite material consisting of three isotropic phases which are the matrix, the inclusions and the coating media. For this purpose we use an accelerated FFT-based…
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…
Employing the numerically accurate multiple Davydov Ansatz in combination with the thermo-field dynamics approach, we delve into interplay of the finite-temperature dynamics of holes and magnons in an antiferromagnet, which allows for…
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…
Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases and states possible in exoplanetary interiors, especially…
Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Electronic and phononic thermal conductivity are involved in the thermal conduction for metals and Wiedemann-Franz law is usually employed to predict them separately. However, Wiedemann-Franz law is shown to be invalid at intermediate…
Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…