Related papers: First-principles study on cubic pyrochlore iridate…
Underdoped PrFeAs(O,F), one of the less known members of the 1111 family of iron-based superconductors, was investigated in detail by means of transport, SQUID magnetometry, nuclear magnetic resonance (NMR) measurements and point-contact…
We conduct a comprehensive \textit{ab initio} investigation of electron-electron interactions within the pyrochlore structures of R$_2$Ru$_2$O$_7$, R$_2$Ir$_2$O$_7$, Ca$_2$Ru$_2$O$_7$, and Cd$_2$Ru$_2$O$_7$, where R denotes a rare-earth…
The magnetic behavior of polycrystalline samples of Er$_2$Ir$_2$O$_7$ and Tb$_2$Ir$_2$O$_7$ pyrochlores is studied by magnetization measurements and neutron diffraction. Both compounds undergo a magnetic transition at 140 and 130 K…
The 5d pyrochlore oxide Cd2Re2O7 exhibits successive phase transitions from a cubic pyrochlore structure (phase I) to a tetragonal structure without inversion symmetry below Ts1 of ~200 K (phase II) and further to another noncentrosymmetric…
Using the Becke-3-LYP functional, we have performed band structure calculations on the high temperature superconductor parent compound, La2CuO4. Under the restricted spin formalism (rho(alpha) equal to rho(beta)), the R-B3LYP band structure…
Samples of Y0.4Pr0.6Ba2-xSrxCu3O7 have been synthesized by a solid- state reaction route. The samples with x = 0.60 crystallize in an orthorhombic structure (with orthorhombic distortion decreasing with increasing x), while the samples with…
Magnetic properties of the pyrovanadate CaCoV$_2$O$_7$ have been studied by means of the bulk magnetization and neutron powder diffraction measurements. Magnetic susceptibility in the paramagnetic phase shows Curie-Weiss behavior with…
A new fcc oxygen defect pyrochlore structure system Lu2V2O_{7-x} with x = 0.40 to 0.65 was synthesized from the known fcc ferromagnetic semiconductor pyrochlore compound Lu2V2O7 which can be written as Lu2V2O6O' with two inequivalent oxygen…
The interplay of spin-orbit interactions and electronic correlations dominates the physical properties of pyrochlore iridates, R2Ir2O7 (R = Y, rare earth element), which are typically magnetic insulators. We report an…
I study the electronic structure and magnetism of postperovskite CaIrO$_3$ using first-principles calculations. The density functional calculations within the local density approximation without the combined effect of spin-orbit coupling…
We present a correlated {\it ab initio} description of the paramagnetic phase of Tl$_2$Mn$_2$O$_7$, employing a combined local density approximation (LDA) with multiorbital dynamical mean field theory (DMFT) treatment. We show that the…
We used single-crystal x-ray and neutron diffraction to investigate the crystal and magnetic structures of trigonal lattice iridate Ca2Sr2IrO6. The crystal structure is determined to be $R\bar3$ with two distinct Ir sites. The system…
The superconducting pyrochlore oxide Cd2Re2O7 shows a structural transition with inversion symmetry breaking (ISB) at Ts1 = 200 K. A recent theory [L. Fu, Phys. Rev. Lett. 115, 026401 (2015)] suggests that the origin is an electronic…
In this work we present a new chemical route to synthesize Tm2Mn2O7 pyrochlore, a compound which is thermodynamically unstable at ambient pressure. Differently from the reported in the past high pressure synthesis of the same compound…
We perform first-principles calculation to study the electronic structure of HgBa$_{2}$Ca$_{n-1}$Cu$_{n}$O$_{2n+2+x}$ copper oxides up to $n = 6$ for the undoped parent compound $(x = 0)$ and up to $n = 3$ for the doped compound $(x > 0)$…
Superconductivity in PrIr$_{2}$Zn$_{20}$ appears at $T_{\rm c} = 0.05$ K in the presence of an antiferroquadrupolar order below $T_{\rm Q} = 0.11$ K. We have studied pressure dependences of $T_{\rm c}$, $T_{\rm Q}$, and non-Fermi liquid…
We report neutron diffraction measurements of the magnetic structures in two pyrochlore iridates, Yb2Ir2O7 and Lu2Ir2O7. Both samples exhibit the all-in-all-out magnetic structure on the Ir4+ sites below TN~ 150,K, with a low temperature…
Partially disordered antiferro (PDA) magnetism (in which one of the three magnetic ions in a triangular network remains magnetically disordered), has been known commonly among geometrically frustrated insulating materials. The one-third…
We calculate electronic structures of a high-Tc iron-based superconductor Sr2VFeAsO3 by LDA+U method. We assume a checker-board antiferromagnetic order on blocking layers including vanadium and strong correlation in d-orbits of vanadium…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…