相关论文: First principles-based calculation of the electroc…

Results of quasi-classical molecular dynamics simulations of the quantum electron gas are reported. Quantum effects corresponding to the Pauli and the Heisenberg principle are modeled by an effective momentum-dependent Hamiltonian. The…

In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…

Recent progress on caloric effects are reviewed. The application of external stimuli such as magnetic field, hydrostatic pressure, uniaxial stress and electric field give rise respectively to magnetocaloric, barocaloric, elastocaloric and…

Based on standard field-theoretic considerations, we develop an effective action approach for investigating quantum phase transitions in lattice Bose systems at arbitrary temperature. We begin by adding to the Hamiltonian of interest a…

Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…

While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…

The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different…

For a small driven system coupled strongly to a heat bath, internal energy and exchanged heat are identified such that they obey the usual additive form of the first law. By identifying this exchanged heat with the entropy change of the…

We study the finite temperature electroweak phase transition with lattice perturbation theory and Monte Carlo techniques. Dimensional reduction is used to approximate the full four-dimensional SU(2) + a fundamental doublet Higgs theory by…

Molecular dynamics simulations of 3C-SiC have been performed as a function of pressure and temperature. These simulations treat both electrons and atomic nuclei by quantum mechanical methods. While the electronic structure of the solid is…

The electrocaloric effect refers to the temperature change in a material when an electric field is applied or removed. Significant breakthroughs revealed its potential for solid-state cooling technologies in past decades. These devices…

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…

A realistic theory of the quantum paraelectric - ferroelectric transition is presented, involving parameters determined from band calculations and a renormalization group treatment of critical fluctuations. The effects of reduced…

Despite increasing demands for the thermodynamic data of liquids in a wide range of science and engineering fields, there is a still a considerable lack of reliable data over a wide range of temperature ($T$) and pressure conditions. The…

The effect of Sr doping in BaTiO3 (BTO) with nominal compositions Ba0.80Sr0.20TiO3 (BSTO) have been explored in its structural, lattice vibration, dielectric, ferroelectric and electrocaloric properties. The temperature dependent dielectric…

The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…

We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…

Specific heat and entropy are relevant thermodynamic properties, which may be used as macroscopic probes to microscopic properties of materials under ambient conditions and under high applied fields. However, the measurement of specific…

Using the effective rotational Hamiltonian method, we have conducted an analysis of the D218O ground and the first excited vibration state rotational energy levels. The analysis was based on the effective Hamiltonians represented in several…

We consider the impact on cosmological first-order phase transitions (FOPTs) of low-temperature thermal corrections to the effective potential. These are corrections from degrees of freedom whose field-dependent masses in the true vacuum…