Related papers: First principles-based calculation of the electroc…
We report the temperature-dependent complex dielectric function of pristine bulk SrTiO$_3$ between 4.2 and 300 K within the energy range of 0.6-6.5 eV determined by spectroscopic ellipsometry. Fundamental indirect and direct band-gap…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we…
The electrocaloric effect (ECE), i.e., the reversible temperature change due to the adiabatic variation of the electric field, is of great interest due to its potential technological applications. Based on entropy arguments, we present a…
Photocatalytic reactions often exhibit fast kinetics and high product selectivity, qualities which are desirable but difficult to achieve simultaneously in thermally driven processes. However, photo-driven mechanisms are poorly understood…
The coexistence of multiple structural phases and field induced short-range to long-range order transition in ferroelectric materials, leads to a strong electrocaloric effect (ECE) and electrical energy storage density (Wrec) in the…
We present results concerning aspects of quantum thermodynamics under the background of non-Hermitian quantum mechanics for the dynamics of a quantum harmonic oscillator. Since a better control over the parameters in quantum thermodynamics…
We study electron-electron interaction effects in the thermodynamic properties of quantum-dot systems. We obtain the direct and exchange contributions to the specific heat C_v in the self-consistent Hartree-Fock approximation at finite…
Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We develop a comprehensive…
We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte…
HoCo$_2$ exhibits a giant magnetocaloric (MC) effect at its first-order magnetostructural phase transition around 77~K, and understanding the thermodynamic nature of this transition in response to external magnetic fields is crucial for its…
For a high temperature non-Abelian plasma, we reformulate the hard thermal loop approximation as an effective classical thermal field theory for the soft modes. The effective theory is written in local Hamiltonian form, and the thermal…
Electrically driven thermal changes in PbSc0.5Ta0.5O3 bulk ceramics are investigated using temperature and electric-field dependent differential scanning calorimetry and infrared thermometry. On first application and removal of electric…
Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…
A method and code for calculations of diatomic molecules in the external variable electromagnetic field have been developed. Code applied for calculation of systematics in the electron's electric dipole moment search experiment on ThO…
We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…
We developed a new technique for measuring the thermodynamic entropy as a function of the magnetic field angle. This technique enables high-resolution angle-resolved measurements of the entropy in an unprecedentedly short measuring time.…
Quantum thermodynamics has emerged as a central field for understanding how energy conversion processes occur in microscopic systems. In these systems, effects such as coherence, entanglement, and non-Markovianity play key roles. In this…
A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate…
The magnetocaloric effect or "magnetic Gr\"uneisen ratio" $\Gamma_H=T^{-1}(dT/dH)_S$ quantifies the cooling or heating of a material when an applied magnetic field is changed under adiabatic conditions. Recently this property has attracted…