Related papers: Weighted Density Functionals for Ferroelectric Mat…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
In this article, we examine different approaches for calculating low frequency opacities in the warm dense matter regime. The relevance of the average-atom approximation and of different models for calculating opacities, such as the Ziman…
Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…
The changes of polarizational, elastic and structural properties of mutiferroic BiFeO3 under [111] direction uniaxial stress are calculated using density functional theory within the Perdew-Burke- Ernzerhof revised for solids (PBEsol) + U…
Analytical results obtained within Landau-Ginzburg-Devonshire approach and effective media models, predict that the synergy of size effects and Vegard stresses can significantly enhance the electrocaloric cooling (up to 7 times) of the…
In the development of highly efficient photovoltaic cells, solid perovskite systems have demonstrated unprecedented promise, with the figure of merit exceeding nineteen percent of efficiency. In this paper, we investigate the optical and…
Efficient thermoelectric materials should present large Seebeck coefficient, high electrical conductivity and low thermal conductivity. An enhanced Seebeck coefficient can be obtained from materials where the Fermi level can be aligned with…
Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the…
Perovskite material such as BCZT (Ba$_{0.875}$Ca$_{0.125}$(Zr$_{0.125}$Ti$_{0.875}$)O$_{3}$) is well known for its high value of piezoceramic properties and Curie temperature which has potential applications in sensors, actuators,…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
This paper provides a brief introduction to the phenomenological aspects of the polarization in ferrroelectric materials, and then an analysis of a few selected topics related to the modelling of ferroelectrics. The description of…
Precipitation and dissolution are prime processes in carbonate rocks and being able to monitor them is of major importance for aquifer and reservoir exploitation or environmental studies. Electrical conductivity is a physical property…
Non-conductive materials like rubbers, plastics, ceramics, and even semiconductors have the property of flexoelectricity, which means that they can generate electricity when bent and twisted. However, an irregular shape or a peculiar load…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
Reducing the dimensions of ferroelectric materials down to the nanoscale has strong implications on the ferroelectric polarization pattern and on the ability to switch the polarization. As the size of ferroelectric domains shrinks to…
Electric Scanning Probe Microscopies are used to characterize the surface behavior of ferroelectric materials. The effects of local charge density on the chemistry and physics of ferroelectric surfaces are investigated. The kinetics and…
We investigate the energy loss characteristics of warm dense matter (WDM) and dense plasmas concentrating on the influence of electronic correlations. The basis for our analysis is a recently developed ab initio Quantum Monte-Carlo (QMC)…
With the aim to get an insight in the origin of differences in the earlier reported calculation results for KNbO3 and to test the recently proposed implementation of the FP-LMTO method by Methfessel and van Schilfgaarde, we perform a…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…