Related papers: Reliable thermodynamic estimators for screening mu…

Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk…

Vibrational properties of solids are key to determining stability, response and functionality. However, they are challenging to computationally predict at Ab-Initio accuracy, even for elemental systems. Ab-Initio methods for modeling atomic…

Thermal properties of low-density neutron matter are investigated by determinantal quantum Monte Carlo lattice calculations on 3+1 dimensional cubic lattices. Nuclear effective field theory (EFT) is applied using the pionless single- and…

This study presents a computational framework to investigate and predict the complicated multiphase properties of eco-friendly lead-free piezoelectric materials, which are crucial for sustainable technological progress. Although their…

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…

The melting temperature is important for materials design because of its relationship with thermal stability, synthesis, and processing conditions. Current empirical and computational melting point estimation techniques are limited in…

We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…

The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…

We analyse the effects of applying an electric field on the critical temperature, Ts, at which superionicity appears in archetypal fast ion conductor CaF2 by means of molecular dynamics simulations. We find that the onset of superionicity…

Simulated tempering (ST) has attracted a great deal of attention in the last years, due to its capability to allow systems with complex dynamics to escape from regions separated by large entropic barriers. However its performance is…

We investigate the 2- and 3-state ferromagnetic Potts models on the simple cubic lattice using the tensor renormalization group method with higher-order singular value decomposition (HOTRG). HOTRG works in the thermodynamic limit, where we…

Symmetry-breaking is pivotal for controlling ferroelectric, ferroelastic and/or ferromagnetic functions of materials, which enables applications in sensors, memories, transducers or actuators. Commonly, ferroic phases emerge from descending…

We use super-paramagnetic spherical particles which are arranged in a two-dimensional monolayer at a water/air interface to investigate the crystal to liquid phase transition. According to the KTHNY theory a crystal melts in thermal…

We propose an experimental procedure to cool fermionic atoms loaded into an optical lattice. The central idea is to spatially divide the system into entropy-rich and -poor regions by shaping the confining potential profile. Atoms in regions…

Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…

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…

Some notable systems, such as room-temperature superconductors and materials for controlled nuclear fusion, require an accurate description of finite-temperature quantum matter. Stochastic path integral methods are finite-temperature and…

In this work, we have proposed a data-driven screening framework combining the interpretable machine learning with high-throughput calculations to identify a series of metal oxides that exhibit both high-temperature tolerance and high power…

The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…

We measure pressure and entropy of ultracold fermionic atoms in an optical lattice for a range of interaction strengths, temperatures and fillings. Our measurements demonstrate that, for low enough temperatures, entropy-rich regions form…