Related papers: Weighted Density Functionals for Ferroelectric Mat…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to the strongly compressed…
In this paper we study the size effects of the ferroelectric nanotube phase diagrams and polar properties allowing for effective surface tension and depolarization field influence. The approximate analytical expression for the…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
The ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a century. For half a century, it has been successfully used to…
Electrical energy storage systems (EESSs) with high energy density and power density are essential for the effective miniaturization of future electronic devices. Among different EESSs available in the market, dielectric capacitors relying…
In this work, we used the density functional calculation (DFT) implemented in the Quantum Espresso software, using the approximations (GGA, GGA+U) to illustrate the electronic and magnetic properties of the perovskite CaMnO$_3$. It has been…
Antiperovskite nitrides with the general formula M$_3$N have attracted significant attention due to their tunable electronic and magnetic properties. Among them are many cobalt-based compounds predicted to exhibit high thermodynamic…
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…
Ferroelectric quantum criticality in perovskite oxides offers a fertile ground for emergent collective phenomena. Here we develop a first-principles-inspired quantum-statistics-based theoretical analysis of the ferroelectric order and…
Surprising asymmetry in the local electromechanical response across a single antiparallel ferroelectric domain wall is reported. Piezoelectric force microscopy is used to investigate both the in-plane and out-of- plane electromechanical…
These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its local density approximation (LDA) in describing electronic and…
Pb-based perovskites are considered to be the most efficient materials for energy harvest. However, real-time application is limited because of their toxicity. As a result, lead-free perovskites that offer similar advantages are potential…
Using first-principles calculations, we predict that tunable ferroelectricity can be realized in oxide perovskites with the Grenier structure and ordered oxygen vacancies. Specifically, we show that $R_{1/3}A_{2/3}\mathrm{FeO}_{2.67}$…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
Thin film ferroelectric devices with ultralow power operation, non-volatile data retention and fast and reliable switching are attractive for non-volatile memory and as synaptic weight elements. However, low thermal budget ferroelectric…
Ferroelectric materials have remained one of the foci of condensed matter physics and materials science for over 50 years. In the last 20 years, the development of voltage-modulated scanning probe microscopy techniques, exemplified by…
We present an approach to the implementation of the virtual crystal approximation (VCA) for the study of properties of solid solutions in the context of density-functional methods. Our approach can easily be applied to any type of…
Temperature measurements of dielectric permittivity are performed for nonstoichiometric ferroelectric lead germanate Pb$_{4.95}$Ge$_3$O$_{11}$ and multiferroic solid solution [N(C$_2$H$_5$)$_4$]$_2$CoClBr$_3$. Unlike the heat capacity data,…