Related papers: Lattice instabilities in cubic pyrochlore Bi$_2$Ti…
We discuss the ground state properties of a spin 1/2 magnetic ion with threefold $t_{2g}$ orbital degeneracy on a highly frustrated pyrochlore lattice, like Ti$^{3+}$ ion in B-spinel MgTi$_2$O$_4$. We formulate an effective spin-orbital…
The impact of ordered vacancies on the dynamic stability of perovskites is investigated under the $\textit{ab initio}$ framework with a focus on cubic BaFeO$_{3}$ ($Pm\bar{3}m$) and vacancy-ordered monoclinic BaFeO$_{2.67}$ ($P2_{1}/m$).…
We report an analysis of neutron diffraction from single crystals of the spin-liquid pyrochlore Tb2Ti2O7 under the application of magnetic fields along the crystallographic $[110]$ direction. Such a perturbation has been shown to destroy…
The geometrically-frustrated spin glass Y2Mo2O7 has been considered widely to be crystallographically ordered with a unique nearest neighbor magnetic exchange interaction, J. To test this assertion, we present x-ray-absorption…
New dielectric transitions are observed at common temperatures 32K and 245K, in isostructural $La_{2}CuO_{4+x}$ and $La_{5/3}Sr_{1/3}NiO_{4},$ that are signatures of local lattice (octahedral) instabilities. The present dielectric…
Structural softness - often characterized by unstable phonon modes and large electromechanical responses - is a hallmark of ferroelectric perovskites like BaTiO3 or Pb(Ti,Zr)O3. Whether HfO2 ferroelectrics present any such structural…
We present an epitaxial stabilization of pyrochlore Bi$_2$Rh$_2$O$_7$ on Y-stabilized ZrO$_2$ (YSZ) (111) substrate by inserting a pyrochlore Eu$_2$Ti$_2$O$_7$ template layer, otherwise Bi-based layered structures being formed directly on…
In this work we present a neutron Larmor diffraction study of the rare earth pyrochlores $R_2$Ti$_2$O$_7$, with $R$ = Tb, Dy, Ho. We measured the temperature dependence of the lattice parameter with precision $10^{-5}$, between 0.5 K and…
Competing ferroelectric and charge density wave phases have been proposed to be present in the electron-phonon coupled LaO$_{1-x}$F$_{x}$BiS$_{2}$ superconductor. The lattice instability arises from unstable phonon modes that can break the…
The lead-free halide double perovskite class of materials offers a promising venue for resolving issues related to toxicity of Pb and long-term stability of the lead-containing halide perovskites. We present a first-principles study of the…
Understanding the response of ceramics operating in extreme environments is of interest for a variety of applications. Ab initio molecular dynamic simulations have been used to investigate the effect of structure and $B$-site (=Ti, Zr)…
The charge ordered structure of ions and vacancies characterizing rare-earth pyrochlore oxides serves as a model for the study of geometrically frustrated magnetism. The organization of magnetic ions into networks of corner-sharing…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
Quantum entanglement between the spin, orbital, and lattice degrees of freedom in condensed matter systems can emerge due to an interplay between spin-orbit and vibronic interactions. Heavy transition metal ions decorated on a face-centered…
The semiconductor Sr2FeOsO6, depending on temperature, adopts two types of spin structures that differ in the spin sequence of ferrimagnetic iron - osmium layers along the tetragonal c-axis. Neutron powder diffraction experiments, 57Fe…
It has been recently established by NMR techniques that in the high temperature cubic phase of BaTiO$_3$ the Ti ions are not confined to the high symmetry cubic sites, but rather occupy one of the eight off-center positions along the…
Within the RCo$_2$ family of compounds, a structural distortion linked with the onset of magnetic ordering around the critical temperature can be observed. One of the less explored RCo$_2$ compounds is TmCo$_2$ probably due to its low Curie…
The very low temperature properties of two pyrochlore compounds, Yb2Ti2O7 and Gd2Sn2O7, were investigated using an ensemble of microscopic and bulk techniques. In both compounds, a first order transition is evidenced, as well as spin…
Recent experimental results have emphasized two aspects of Tb2Ti2O7 which have not been taken into account in previous attempts to construct theories of Tb2Ti2O7: the role of small levels of structural disorder, which appears to control the…
There are reasons to believe that the ground state of the magnetic rare earth pyrochlore Yb$_2$Ti$_2$O$_7$ is on the boundary between competing ground states. We have carried out $\mathrm{\textit{ab initio}}$ density functional calculations…