Related papers: Effective Hamiltonian Methods for Predicting the E…
The temperature-dependent photoluminescence of perovskite quantum dots (CsPbBr3) in the visible band, is analyzed to evaluate their suitability for use in thermometry. A differential measurement of the photoluminescence can be used to…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
The puzzling observation of room temperature ferromagnetism in double perovskites (A$_2$BB$'$O$_6$), despite having the magnetic lattice of B-ions diluted by non-magnetic B$'$-ions, have been examined for Sr$_2$FeReO$_6$. {\it Ab-initio}…
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…
The spin degree of freedom of charge carriers in halide-perovskite semiconductors can be highly useful for information photonics applications. The Faraday effect is known to be the best indicator of paramagnetism of the material and of the…
Information about the crystal structures in the range of morphotropic phase boundary of ferroelectric perovskite solid solutions is important for understanding their intricate properties which result in wide opportunities for practical…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
Many dipolar topological structures have been experimentally demonstrated in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices, such as flux-closure, vortice, and skyrmion. In this work, we employ deep potential molecular dynamics (MD) to…
We have performed detailed first-principles calculations to determine the eigenvectors of the zone-center modes of hexagonal BaTiO3 and shown that the experimentally relevant low-energy modes (including the non-polar instability) can be…
The site-doping strategy of barium titanate (BaTiO3) is a promising way to develop new lead-free materials for energy with enhanced dielectric and piezoelectric properties. A novel strategy to elaborated pure and crystalline…
SrTiO3 plays a central role in oxide electronics. It is the substrate of choice for functional oxide heterostructures based on perovskite-structure thin-film stacks, and its surface or interface with a polar oxide such as LaAlO3 can become…
An atomistic first-principles-based effective Hamiltonian is used to investigate energy storage in Ba(Zr$_{0.5}$Ti$_{0.5}$)O$_{3}$ relaxor ferroelectrics, both in their bulk and epitaxial films' forms, for electric fields applied along…
A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO$_3$ (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer energy surface around the cubic reference structure, in…
We investigate the temperature-pressure phase diagram of BaTiO_3 using a first-principles effective-Hamiltonian approach. We find that the zero-point motion of the ions affects the form of the phase diagram dramatically. Specifically, when…
Crystals and glasses differ by the amplitude and the temperature dependence of their thermal conductivity. However, there are crystals known to display glass-like thermal conductivity. Here, we show that EuTiO$_3$, a quantum paraelectric…
Hexagonal perovskite 15R-BaMnO2.99 with a ratio of cubic to hexagonal layers of 1/5 in the unit cell is an antiferromagnetic insulator that orders at a N\'eel temperature TN = 220 K. Here we report structural, magnetic, dielectric and…
In order to improve the understanding of the low temperature combustion of ethanol, high-level ab initio calculations were performed for elementary reactions involving hydroxyethylperoxy radicals. These radicals come from the addition of…
Perovskite-based optoelectronic devices have shown great promise for solar conversion and other optoelectronic applications, but their long-term performance instability is regarded as a major obstacle to their widespread deployment.…
X-ray powder diffraction (XRD) along with differential thermal analysis (DTA) carried out on the as-quenched samples in the 3BaO-3TiO2-B2O3 system confirmed their amorphous and glassy nature, respectively. The dielectric constants in the 1…