Related papers: Strain-induced heteronuclear charge disproportiona…
We estimate rate coefficients for charge transfer between neutral hydrogen and helium and moderate to highly ionized heavy elements. Although charge transfer does not have much influence on hot collisionally ionized plasmas, its effects on…
We present evidence that the metal-insulator transition (MIT) in a tensile strained NdNiO3 (NNO) film is facilitated by a redistribution of electronic density and neither requires Ni charge disproportionation nor symmetry change [1, 2].…
We report a novel dielectric anomaly around the Jahn-Teller orbital order-disorder transition temperature T_JT in LaMnO_(3+delta). The transition has been characterized by resistivity (rho)versus temperature (T), calorimetry, and…
We have measured the optical conductivity of single crystal LuMnO3 from 10 to 45000 cm-1 at temperatures between 4 and 300 K. A symmetry allowed on-site Mn $d$-$d$ transition near 1.7 eV is observed to blue shift (~0.1 eV) in the…
High real-space-resolution atomic pair distribution functions of La_(1-x)Ca_(x)MnO_3 (x=0.12, 0.25 and 0.33) have been measured using high-energy x-ray powder diffraction to study the size and shape of the MnO_6 octahedron as a function of…
In previous reports a structural transition from a cubic phase of Yb$_3$Rh$_4$Sn$_{13}$ - type to the superlattice variant has been reported at $\sim160$ K for a series of skutterudite-related Ce$_3$M$_4$Sn$_{13}$ compounds, where M=Co, Ru…
Bulk LiOsO3 was experimentally identified as a "ferroelectric" metal where polar distortions coexist with metallicity [Shi et al., Nature Materials 12, 1024 (2013)]. It is generally believed that polar displacements in a "ferroelectric"…
X-ray diffraction, dynamical mechanical analysis and infrared reflectivity studies revealed an antiferrodistortive phase transition in EuTiO3 ceramics. Near 300K the perovskite structure changes from cubic Pm-3m to tetragonal I4/mcm due to…
We investigate the chemical bonding characteristics of the transition metal dichalcogenides based on their static and dynamical atomic charges within Density Functional Theory. The dynamical charges of the trigonal transition metal…
The phase diagram of a system constituted of neutrons, protons, $\Lambda$-hyperons and electrons is evaluated in the mean-field approximation in the complete three-dimensional space given by the baryon, lepton and strange charge. It is…
The phonon spectrum of cubic cadmium metastannate and the crystal structures of its distorted phases were calculated from first principles within the density functional theory. It is shown that the phonon spectrum and the energy spectrum of…
We investigate the charge density distribution in titanium dioxide, molecular titanium complexes and a variety of periodic titanium compounds using delocalization indices and Bader charge analysis. Our results are in agreement with previous…
We have carried out temperature-dependent inelastic neutron scattering measurements of YMnO3 over the temperature range 50 - 1303 K, covering both the antiferromagnetic to paramagnetic transition (70 K), as well as the ferroelectric to…
Using $\textit{ab-initio}$ crystal structure prediction we study the high-pressure phase diagram of $\textit{A}BiO_3$ bismuthates ($A$=Ba, Sr, Ca) in a pressure range up to 100$~$GPa. All compounds show a transition from the low-pressure…
Magnetically-driven ferroelectric atomic displacements of the order of 10$^{-3} Angstrom have been observed in orthorhombic (perovskite like) YMnO$_3$ by a single-crystal synchrotron x-ray diffraction. The refined polar structure shows the…
Multiply charged actinide molecules provide a unique platform to study fundamental physics and the chemical bond under extreme conditions. Beyond the inherently large relativistic effects associated with a high proton number $Z$, an…
We use first-principles density functional theory to investigate how the polar distortion is affected by doping in multiferroic hexagonal yttrium manganite, h-YMnO$_3$. While the introduction of charge carriers tends to suppress the polar…
Non-linear conduction in a charge-ordered manganese oxide Pr$_{0.63}$Ca$_{0.37}$MnO$_3$ is reported. To interpret such a feature, it is usually proposed that a breakdown of the charge or orbitally ordered state is induced by the current.…
Using configuration-state-constrained electronic structure calculations based on the generalized gradient approximation plus Hubbard U method, we sought the origin of the giant tetragonal ferroelectric distortion in the ambient phase of the…
We report a comprehensive specific heat and inelastic neutron scattering study to explore the possible origin of multiferroicity in HoCrO$_3$. We have performed specific heat measurements in the temperature range 100 mK - 290 K and…