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

The shift in chemical equilibria due to isotope substitution is often exploited to gain insight into a wide variety of chemical and physical processes. It is a purely quantum mechanical effect, which can be computed exactly using…

We study the electrocaloric effect in the classic ferroelectric BaTiO3 through a series of phase transitions driven by applied electric field and temperature. We find both negative and positive electrocaloric effects, with the negative…

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…

In this work we discuss the measurement protocols for indirect determination of the isothermal entropy change associated with first order phase transitions in caloric materials. The magneto- structural phase transitions giving rise to giant…

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…

BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…

Electrically driven adiabatic changes of temperature are identified in the archetypal electrocaloric material PbSc0.5Ta0.5O3 by comparing isothermal changes of electrical polarization due to slow variation of electric field, and adiabatic…

We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…

In the first order of perturbation theory, the total energy of a diatomic molecule in the ground state is calculated taking into account the Pauli principle and plasma oscillations of atomic electrons. The Fourier component of the potential…

We have studied the Devonshire-Landau potential underlying the phase transition sequence of BaTiO3 using the first-principles effective Hamiltonian of Zhong, Vanderbilt, and Rabe [Phys. Rev. Lett. 73, 1861 (1994)], which has been very…

The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…

An ensemble of trajectories with dynamical activity and first-passage time (FPT) is considered in the context of the thermodynamics of trajectories. The relationship between the average FPT and the total change in entropy is determined,…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

The dynamic structures of the cubic and tetragonal phase in BaTiO3 and its dielectric response above the cubic-to-tetragonal phase transition temperature (Tp) are studied by first-principles molecular dynamics (MD) simulation. It's shown…

Organic-inorganic hybrid perovskite architecture could serve as a robust platform for materials design to realize functionalities beyond photovoltaic applications. We explore caloric effects in organometal halide perovskites, taking…

We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…

Single-crystalline ferroelectric (FE) perovskites show a large electrocaloric effect at electric field-induced phase transitions, promising for solid-state cooling technologies. However, paraelectric-FE transition temperatures are often too…

Broadband dielectric spectroscopy (BDS) of pure 5OCB and nanocolloids consisting of 5OCB and paraelectric or ferroelectric BaTiO${_3}$ nanoparticles (NPs) was performed on varying pressure or temperature. We found strong impact of NPs on…

Reliable and accurate characterization of the electrocaloric effect is necessary to understand the intrinsic properties of materials. To date, several methods have been developed to directly measure the electrocaloric effect. However, each…

We study first-order electroweak phase transitions nonperturbatively, assuming any particles beyond the Standard Model are sufficiently heavy to be integrated out at the phase transition. Utilising high temperature dimensional reduction, we…