Related papers: Prediction of Phase Transition in CaSiO$_3$ Perovs…
Ruthenium-based perovskite systems are attractive because their Structural, electronic and magnetic properties can be systematically engineered. SrRuO$_3$/SrTiO$_3$ superlattice, with its period consisting of one unit cell each, is very…
Perovskites like LaAlO3, (or SrTiO3) undergo displacive structural phase transitions from a cubic crystal to a trigonal (or tertagonal) structure. For many years, the critical exponents in both these types of transitions have been fitted to…
The work carried out first-principles calculations within the framework of density functional theory to study the structural stability of the CsSnI3 compound and the influence of phase transitions on their electronic and optical properties.…
The ultrafast dynamics of the antiferrodistortive (AFD) phase transition in perovskite SrTiO3 is monitored via time-domain Brillouin scattering. Using femtosecond optical pulses, we induce a thermally driven tetragonal-to-cubic structural…
Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remarkable optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic X-ray scattering to study low-energy…
First-principles density functional calculations are performed within the local density approximation to study the electronic properties of SrZrO$_3$, an insulating 4d-perovskite, in its high-temperature cubic phase, above 1400 K, as well…
We report the results of our investigations on a polycrystalline sample of Lu$_2$Ir$_3$Si$_5$ which crystallizes in the U$_2$Co$_3$Si$_5$ type structure (Ibam). These investigations comprise powder X-ray diffraction, magnetic…
The nature of the phase transitions in La$_{1-x}$Ca$_x$MnO$_3$ and Pr$_{0.48}$Ca$_{0.52}$MnO$_3$ has been probed using heat capacity and magnetisation measurements. The phase transition associated with the onset of the stripe phase has been…
CuSiO_3, isotypic to the spin - Peierls compound CuGeO_3, was discovered recently as a metastable decomposition product of the silicate mineral dioptase, Cu_6Si_6O_{18}\cdot6H_2O. We investigated the physical properties of CuSiO_3 using…
The normal ferroelectric to paraelectric phase transition in model ferroelectric materials such as BaTiO3 is typically characterized by a sharp, well-defined dielectric constant peak at a specific transition temperature. However, under…
Determining the finite temperature structure of the hybrid perovskite MAPbI3 is a challenge for both experimental and theoretical methods. A very powerful computational method that can resolve the atomic structure is molecular dynamics…
The hybrid perovskites [CH$_3$NH$_3$]Co$_x$Ni$_{x-1}$(HCOO)$_3$ with $x$ = 0, 0.25, 0.5, 0.75 and 1.0 possess multiple phase transitions including incommensurate structures. [CH$_3$NH$_3$]Ni(HCOO)$_3$ has also been found to have a proper…
We use Monte Carlo techniques and analytical methods to study the phase diagram of the M--component Widom-Rowlinson model on the bcc-lattice: there are M species all with the same fugacity z and a nearest neighbor hard core exclusion…
Halide double perovskites are an interesting alternative to Pb-containing counterparts as active materials in optoelectronic devices. Low-dimensional double perovskites are fabricated by introducing large organic cations, resulting in…
We present first-principles density-functional calculations using the local density approximation to investigate the structural instability of cubic perovskite BaBiO_3. This material might exhibit charge disproportionation and some evidence…
The magnetism of double perovskites is a complex phenomenon, determined from intra- or interatomic magnetic moment interactions, and strongly influenced by geometry. We take advantage of the complementary length and time scales of the muon…
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the…
A theoretical analysis of the internal structure of interphase boundaries separating domains of coexisting phases are presented for the perovskite ferroelectric BaTiO3. The temperature dependence of interphase boundary widths and surface…
The ferromagnetic quantum phase transition in the perovskite ruthenate Sr$_{1-x}$Ca$_x$RuO$_3$ is studied by low-temperature magnetization and electrical resistivity measurements on thin films. The films were grown epitaxially on SrTiO$_3$…
PbTiO$_3$ is a ferroelectric perovskite semiconductor with favourable electronic and optical properties, making it suitable for a wide range of applications, including photo-catalysis and (opto)electronic devices. Despite its relevance, an…