Related papers: Thermoelastic properties of $\alpha$-iron from fir…
We investigate a deformable spin-1/2 Ising chain subjected to either a longitudinal or a transverse magnetic field, which incorporates a magnetoelastic coupling linearly dependent on a lattice distortion parameter. Within the harmonic and…
Monte Carlo simulations with an effective Hamiltonian parametrized from first principles are performed to study the dielectric response of BaTiO3 as a function of temperature, with particular emphasis on the behavior of the dielectric…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…
The behavior of various thermodynamic functions in the dependence of degree of energy band occupation and temperature in the one-band tight binding approximation for the crystal was studied. The Fermi energy, density of states, degeneracy…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
The one-loop effective potential for non-relativistic bosons with a delta function repulsive potential is calculated for a given chemical potential using functional methods. After renormalization and at zero temperature it reproduces the…
The adiabatic elastic modulus is often useful in the high frequency response of materials. Unfortunately, it can be much more difficult to directly measure the adiabatic elastic modulus of material than the isothermal elastic modulus. We…
We present a systematic ab initio study of the thermoelastic properties of hcp osmium as functions of temperature and pressure within the quasi-harmonic approximation (QHA). The precision of the Zero Static Internal Stress Approximation…
We report on measurements of the adiabatic second order elastic constants of the off-stoichiometric Ni$_{54}$Mn$_{23}$Al$_{23}$ single crystalline Heusler alloy. The variation in the temperature dependence of the elastic constants has been…
Energetics of the fcc ($\gamma$) - bcc ($\alpha$) lattice transformation by the Bain tetragonal deformation is calculated for both magnetically ordered and paramagnetic (disordered local moment) states of iron. The first-principle…
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…
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 develop the variational-cluster-approximation method based on the thermal-pure-quantum-state approach and apply the method to the calculations of the thermodynamic properties of the Hubbard model, thereby obtaining the temperature…
In many strongly correlated electron metals the thermoelectric power has a non-monotonic temperature dependence and values that are orders of magnitude larger than for elemental metals. Kelvin proposed a particularly simple expression for…
An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasiharmonic approach (QHA). The present methodology individually…
The overall solid-to-solid phase transformation kinetics under non-isothermal conditions has been modeled by means of a differential equation method. The method requires provisions for expressions of the fraction of the transformed phase in…
We present evidence for a novel finite-temperature phase transition in the phason elasticity of quasicrystals. A tiling model for energetically stabilized decagonal quasicrystals has been studied in an extensive series of Monte Carlo…
Describing the dynamics and thermodynamics of amorphous materials near the glass transition is a major challenge in soft-matter physics and polymer engineering. Here, we show that the dependence of the dielectric alpha-relaxation time on…
MAX phases are used on an industrial scale in the transportation, armour, and furnace development sectors, among others. However, data on the dynamical properties of these materials under varying temperature and pressure conditions are rare…
Prediction of the Curie temperature is of significant importance for the design of ferromagnetic materials. Even though the Curie temperature has been estimated using the Heisenberg model, magnetic exchange coupling parameters widely used…