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BiFeO3 (BFO) multiferroic oxide has a complex phase diagram that can be mapped by appropriately substrate-induced strain in epitaxial films. By using Raman spectroscopy, we conclusively show that films of the so-called supertetragonal T-BFO…
The surface structural phases of Ca(2-x)Sr(x)RuO(4) are investigated using quantitative Low Energy Electron Diffraction. The broken symmetry at the surface enhances the structural instability against the RuO6 rotational distortion while…
La doped SrFeO$_{3}$, La$_{1/3}$Sr$_{2/3}$FeO$_{3}$, exhibits a metal-to-insulator transition accompanied by both antiferromagnetic and charge ordering states along with the Fe-O bond disproportionation below a critical temperature near…
We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…
High-entropy oxides (HEOs), as a new family of materials with five or more principal cations, have shown promising properties for various applications. In this work and inspired by inherent defective and strained structure of HEOs,…
We report a study on the thermodynamic stability and structure analysis of the epitaxial BiFeO3 (BFO) thin films grown on YAlO3 (YAO) substrate. First we observe a phase transition of MC-MA-T occurs in thin sample (<60 nm) with an utter…
The tetragonal-to-orthorhombic structural phase transition (SPT) in LaFeAsO (La-1111) and SmFeAsO (Sm-1111) single crystals measured by high resolution x-ray diffraction is found to be sharp while the RFeAsO (R=La, Nd, Pr, Sm)…
The advent of novel high-entropy oxides has sparked substantial research interest due to their exceptional functional properties, which often surpass the mere sum of their constituent elements' characteristics. This study introduces a…
Composition-driven structural transitions in Bi1-xCaxFe1-xMnxO3 ceramics prepared by the tartaric acid modified sol-gel technique have been studied to analyze its effect on the magnetic properties of bismuth ferrite (BiFeO3). It was…
We present a combined theoretical and experimental study of the electronic structure and equation of state (EOS) of crystalline PdN2. The compound forms above 58 GPa in the pyrite structure and is metastable down to 11 GPa. We show that the…
Hafnia (HfO2) is a silicon-compatible dielectric material, yet stabilizing its desired but metastable ferroelectric phase remains challenging. Phase stability predictions by density functional theory (DFT) have provided crucial guidance,…
Epitaxial strain, layer confinement and inversion symmetry breaking have emerged as powerful new approaches to control the electronic and atomic-scale structural properties in complex metal oxides. Nickelate heterostructures, based on…
We have studied the cubic to tetragonal phase transition in epitaxial SrTiO$_3$ films under various biaxial strain conditions using synchrotron X-ray diffraction. Measuring the superlattice peak associated with TiO$_6$ octahedra rotation in…
We perform a symmetry analysis of the zero-temperature instabilities of the tetragonal phase of Ca3Mn2O7 and Ca3Ti2O7 which is stable at high temperature. We introduce order parameters to characterize each of the possible lattice…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
We have used first-principles methods to investigate the phase diagram of multiferroic bismuth ferrite (BiFeO3 or BFO), revealing the energetic and vibrational features that control the occurrence of various relevant structures. More…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
In hybrid improper ferroelectric systems, polarization arises from the onset of successive nonpolar lattice modes. In this work, measurements and modeling were performed to determine the spatial symmetries of the phases involved in the…
We report a neutron and Raman scattering study of a single-crystal of La(2)CuO(4.05) prepared by high temperature electrochemical oxidation. Elastic neutron scattering measurements show the presence of two phases, corresponding to the two…
The phase diagram of the filled skutterudite CeOs$_4$Sb$_{12}$ has been mapped in fields $H$ of up to 60 T and temperatures $T$ down to 0.5 K using resistivity, magnetostriction, and MHz conductivity. The valence transition separating the…