Related papers: Cooperative Jahn-Teller Distortion in PrO2
Evolution of the average and local crystal structure of Ca-doped LaMnO$_{3}$ has been studied across the metal to insulator (MI) and the orthorhombic to rhombohedral (OR) structural phase transitions over a broad temperature range for two…
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…
Structural phase transition studies employing low-temperature transmission electron microscopy, and low-temperature x-ray diffraction have been carried out on nearly stoichiometric ({\delta}=0.01) and off-stoichiometric ({\delta}=0.12)…
The interplay between the band Jahn-Teller distortion and the superconductivity is studied for the system whose Fermi level lies in two-fold degenerate band. Assuming that the lattice distortion is coupled to the orbital electron density…
We employ a combination of density functional theory and dynamical mean-field theory to investigate the electronic structure of the recently synthesized insulator BaCrO$_3$. Our calculations show that Hund's coupling is responsible for…
PrCo$_2$Ga$_8$ is an orthorhombic quasi-skutterudite type compound which crystallizes in the CaCo$_2$Al$_8$ structure type, with space group $Pbam$ (No. 55). The Pr$^{3+}$ ion has a site symmetry of $C_s$ which predicts a crystal electric…
In Co$_x$NbSe$_2$, crystal symmetry, and cobalt site occupation drive the formation of two distinct magnetic phases. At $x = 1/4$, the centrosymmetric structure ($P$6$_3$/$mmc$) promotes Co-Co interactions leading to the formation of an…
The structural, magnetic and resistive properties of (La1-yYy)FeAsO compounds (y = 0.10, 0.20, 0.30) have been investigated by means of X-ray and neutron powder diffraction as well as by resistivity measurements. The temperatures at which…
Sr2Cr3As2O2 is composed of alternating square-lattice CrO2 and Cr2As2 stacking layers, where CrO2 is isostructural to the CuO2 building-block of cuprate high-Tc superconductors and Cr2As2 to Fe2As2 of Fe-based superconductors. Current…
We report on a systematic optical investigation of w\"ustite. In addition, the sample under consideration, Fe0.93O, has been characterized in detail by electrical transport, dielectric, magnetic and thermodynamic measurements. From infrared…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
The magnetic susceptibility, crystal and magnetic structures, and electronic structure of double perovskite Sr2ScOsO6 are reported. Using both neutron and x-ray powder diffraction we find that the crystal structure is monoclinic P21/n from…
X-ray diffraction studies on a Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$ (PZN) single crystal sample show the presence of two different structures. An outer-layer exists in the outer most $\sim$ 10 to 50~$\mu$m of the crystal, and undergoes a…
The normal spinel oxide MgCr2O4 is cubic at room temperature while the normal spinel CuCr2O4 is tetragonal as a consequence of the Jahn-Teller nature of Cu2+ on the tetrahedral sites. Despite different end-member structures, complete solid…
In this study, ultrasonic measurements were performed on a single crystal of cubic PrNi$_2$Cd$_{20}$, down to a temperature of 0.02 K, to investigate the crystalline electric field ground state and search for possible phase transitions at…
We report high $q$-resolution neutron scattering data on PMN-$x$PT single crystals with $x=20%$ and 27%. No rhombohedral distortion occurs in the 20PT sample for temperatures as low as 50 K. On the other hand, the 27PT sample transforms…
We present a temperature dependent single crystal x-ray diffraction study of twinned orthorhombic perovskites La1-xCaxMnO3, for x=0.16 and x=0.25. These data show the evolution of the crystal structure from the ferromagnetic insulating…
A classical model for the lattice distortions of $\lax$ is derived and, in a mean field approximation, solved. The model is based on previous work by Kanamori and involves localized Mn d-electrons (which induce tetragonal distortions of the…
Results of the measurements of thermoelectric properties of thin semiconductor microwires of Pb1-xTlxTe (x=0,001-0,02, d=5-100mkm) in the temperature region 4,2-300 K, which were obtained from solution melt by the filling of the quartz…
The Hubbard model has been employed successfully to understand many aspects of correlation driven physical properties, in particular, the magnetic order in itenerant electron systems. In some systems such as Heusler alloys, manganites etc.,…