Related papers: Phase Stability in Ferroelectric Bismuth Titanate:…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
A previously unreported ferroelectric phase has been revealed on a highly homogeneous sample of Pb(Zr0.52Ti0.48)O3 by high-resolution synchrotron x-ray powder diffraction measurements. At ambient temperature the sample has tetragonal…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
The ferroelectric phase transition in barium titanate under pressure was studied within the framework of Landau-Ginzburg theory using differential scanning calorimetry. An innovative method for high-sensitive thermal measurements under…
We have investigated the structure of Co$_2$CO$_3$(OH)$_2$ using Density Functional Theory (DFT) simulations as well as Powder X-Ray Diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. We consider…
We present results from ab initio calculations based on density functional theory for bismuth-based double perovskite Bi2MnTiO6. Using total energy calculation with stress and force minimization we have predicted the equilibrium crystal…
First principles calculations based on the density functional theory within the local spin density approximation plus U(LSDA+U)scheme, show rhombohedral Bi$_2$FeTiO$_6$ is a potential multiferroic in which the magnetism and ferroelectricity…
The stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ with a ThMn$_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th$_2$Zn$_{17}$ structure and the unary…
The structural stability and electronic states of GaSe monolayer with trigonal-antiprismatic (AP) structure, which is a recently discovered new polymorph, were studied by first-principles calculations. The AP phase GaSe monolayer was found…
Tantalum pentoxide (Ta2O5) is a wide-gap semiconductor which has important technological applications. Despite the enormous efforts from both experimental and theoretical studies, the ground state crystal structure of Ta2O5 is not yet…
We report the systematic synthesis, crystal structure, magnetization, and powder neutron diffraction of single crystalline and polycrystalline CaCo$_2$TeO$_6$ samples. CaCo$_2$TeO$_6$ crystallizes in an orthorhombic structure with $Pnma$…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
A monoclinic phase was recently discovered near the morphotropic phase boundary in several high-performance piezoelectric perovskite solid solutions, but its properties have not been reported. In this paper the dielectric, piezo- and…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
We show that epitaxial (001) thin films of multiferroic bismuth ferrite BiFeO3 are monoclinic at room temperature instead of tetragonal or Rhombohedral as reported earlier . We report a orthorhombic order-disorder beta-phase between 820C…
The lattice constants of Strontium titanate perovskite has been studied using the Density functional theory formalism at the PBE and the HSE levels of theory. The study has been done in all the 3 existing phases; namely cubic, orthorhombic…
On the basis of density functional theory electronic band structure calculations using the augmented spherical wave method, the electronic and magnetic properties of the orthorhombic and tetragonal phases of Ca3Mn2O7 were investigated and…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
We have carried out the powder x-ray diffraction and dielectric studies on multiferroic particulate composite xNi0.9Zn0.1Fe2O4/(1-x)PbZr0.52Ti0.48O3 with x=0.15, 0.30, 0.45, 0.60, 0.75 and 0.90 to explore the structural and ferroelectric…
The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not…