Related papers: Structural stability of CuAl$_{2}$O$_{4}$ under pr…
K$_2$ReCl$_6$ belongs to the antifluorite family and exhibits a sequence of structural transitions above the onset of magnetic order at $T_N$ = 12 K. Because of its 5d3 electronic configuration in an octahedral coordination, the ground…
Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with octahedral iron and oxygen forming a wave-like structure…
The high-pressure synthesized quasi-one-dimensional compounds NaMn$_2$O$_4$ and Li$_{0.92}$Mn$_2$O$_4$ are both antiferromagnetic insulators, and here their atomic and magnetic structures were investigated using neutron powder diffraction.…
The effects of the cooperative Jahn-Teller effect on the crystal structure and the stability of the charge ordered (CO) state were studied by measurements of powder X-ray diffraction, resistivity, and ultrasound for Pr1-xCaxMnO3…
The impurity paramagnetic ion, $Cu^{2+}$ substitutes $Al$ in the $SrLaAlO_4$ single crystal lattice, this results in a $CuO_6$ elongated octahedron, the resulting measured g-factors shows four-fold axes variation condition. The aggregate…
Transition metal oxides exhibit various competing phases and exotic phenomena depending on how their reaction to the rich degeneracy of the $d$-orbital. Large spin-orbit coupling (SOC) reduces this degeneracy in a unique way by providing a…
Neutron diffraction measurement on the spin glass double perovskite Sr$_2$FeCoO$_6$ reveals site disorder as well as Co$^{3+}$ intermediate spin state. In addition, multiple valence states of Fe and Co are confirmed through M\"{o}ssbauer…
A neutron scattering study of nonsuperconducting La$_{2-x}$Sr$_x$CaCu$_2$O$_6$ (x=0 and 0.2), a bilayer copper oxide without CuO chains, has revealed an unexpected tetragonal-to-orthorhombic transition with a doping dependent transition…
We present a systematic study of the electronic structure of strained La$_3$Ni$_2$O$_7$ thin films. We show that biaxial compressive strain mainly elongates the outer apical Ni-O bond while leaving the inner apical Ni-O bond nearly…
The detailed analysis of the structural variations of three GeO$_2$ and SiO$_2$ polymorphs ($\alpha$-quartz, $\alpha$-cristobalite, and rutile) under compression and expansion pressure is reported. First-principles total-energy calculations…
The interaction of coexisting structural instabilities in multiferroic materials gives rise to intriguing coupling phenomena and extraordinarily rich phase diagrams, both in bulk materials and strained thin films. Here we investigate the…
The orbital, lattice, and spin ordering phenomena in KCuF3 are investigated by means of LDA+U calculations, based on ab-initio pseudopotentials.We examine the Cu-3d orbital ordering and the associated Jahn-Teller distortion in several…
The ferrimagnetic spinel $\mathrm{CoV_2O_4}$ has been a topic of intense recent interest, both as a frustrated insulator with unquenched orbital degeneracy and as a near-itinerant magnet which can be driven metallic with moderate applied…
The spin-orbit entangled (SOE) Jeff-state has been a fertile ground to study novel quantum phenomena. Contrary to the conventional weakly correlated Jeff=1/2 state of 4d and 5d transition metal compounds, the ground state of CuAl2O4 hosts a…
Cubic to tetragonal distortion in spinel compounds have been a contentious issue for last two decades. Different groups have proposed different mechanisms to understand such a distortion in these spinels, which are: (i) spin lattice…
Ca3CoMnO6 is composed of CoMnO6 chains made up of face-sharing CoO6 trigonal prisms and MnO6 octahedra. The structural, magnetic, and ferroelectric properties of this compound were investigated on the basis of density functional theory…
GeCu$_2$O$_4$ is a high-pressure recoverable cuprate with a strongly tetragonally elongated spinel structure and magnetic lattice formed by $S=1/2$ CuO$_2$ linear chains with frustrated exchange interactions and exotic magnetic behavior.…
Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural…
Rattling-induced superconductivity in the {\beta}-pyrochlore oxide KOs2O6 is investigated under high pressure up to 5 GPa. Resistivity measurements in a high-quality single crystal reveal a gradual decrease in the superconducting transition…
Strained thin films of charge/orbital ordered (CO/OO) $Nd_{0.5}Ca_{0.5}MnO_3$ (NCMO) with various thickness have grown on (100)-SrTiO$_3$ and (100)-LaAlO$_3$ substrates, by using the Pulsed Laser Deposition (PLD) technique. The thickness of…