Related papers: Effects of "stuffing" on the atomic and electronic…
The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…
We report an unusual magnetic ground state in single-crystal, double-perovskite Ba2YIrO6 and Sr doped Ba2YIrO6 with Ir5+(5d4) ions. Long-range magnetic order below 1.7 K is confirmed by DC magnetization, AC magnetic susceptibility and heat…
While it is commonly accepted that the disorder induced by magnetic ion doping in quantum magnets usually generates a rugged free-energy landscape resulting in slow or glassy spin dynamics, the disorder/distortion effects associated with…
We report structural and magnetic properties studies of large high quality single-crystals of the frustrated magnet, Nd$_2$Zr$_2$O$_7$. Powder x-ray diffraction analysis confirms that Nd$_2$Zr$_2$O$_7$ adopts the pyrochlore structure.…
In this work we investigate the phase diagram of heavy (4d and 5d) transition metal oxides on the pyrochlore lattice, such as those of the form $\mathrm{A_2M_2O_7}$, where A is a rare earth element and M is a transition metal element. We…
Spin-orbit coupling is an important ingredient to regulate the many-body physics, especially for many spin liquid candidate materials such as rare-earth magnets and Kitaev materials. The rare-earth chalcogenides NaYbCh$_2$ (Ch = O, S, Se)…
Electronic and magnetic properties of molybdenum pyrochlores A2Mo2O7 are studied by the fully relativistic density-functional theory plus on-site repulsion (U) method, with focusing on the spin-glass insulating material Y2Mo2O7. We find…
We study \textit{ab initio} a pyrochlore compound, CsW$_{2}$O$_{6}$, which exhibits a yet unexplained metal-insulator transition. We find that (1) the reported low-$T$ structure is likely inaccurate and the correct structure has a twice…
Hexagonal La$_2$Ni$_7$ and rhombohedral Y$_2$Ni$_7$ are weak itinerant antiferromagnet (wAFM) and ferromagnet (wFM), respectively. The crystal structure and magnetic properties of $A_2B_7$ intermetallic compounds ($A$ = La, Y, $B$ = Ni)…
Metal-insulator transitions in pyrochlore iridates (A2Ir2O7) are believed to occur due to subtle interplay of spin-orbit coupling, geometric frustration, and electron interactions. In particular, the nature of magnetic ordering of iridium…
We present an experimental and theoretical study of the anisotropic pyrochlore phase diagram. Inelastic field-dependent neutron scattering on Yb$_2$Ti$_2$O$_7$ shows intrinsic broadening and a flat low-energy magnon mode which is partially…
Materials with coupled or competing order parameters display highly tunable ground states, where subtle perturbations reveal distinct electronic and magnetic phases. These phases generally are underpinned by complex crystal structures, but…
The structural properties under hydrostatic pressure up to 3 GPa of the layered rare earth carbide halide superconductor Y2C2I2 are studied by neutron powder diffraction at room temperature. The compressibilities are anisotropic, such that…
Despite a well-ordered pyrochlore crystal structure and strong magnetic interactions between the Dy$^{3+}$ or Ho$^{3+}$ ions, no long range magnetic order has been detected in the pyrochlore titanates Ho$_2$Ti$_2$O$_7$ and…
We have studied in detail the electronic structure of IrO$_2$ including spin-orbit coupling (SOC) and electron-electron interaction, both within the GGA+U and GGA+DMFT approximations. Our calculations reveal that the Ir t$_{2g}$ states at…
The general form of the nearest neighbour exchange interaction for rare earth pyrochlores is derived based on symmetry. Generally, the rare earth angular momentum degeneracy is lifted by the crystal electric field (CEF) into singlets and…
4$d$ transition metal oxide (TMO) offers an intriguing puzzle for their electronic and magnetic ground state. They are in the cross-over regime of strong spin orbit interaction (SOI) and electron-electron correlation ($U$) with quenched…
Static and dynamical properties of the magnetic moment system of pyrochlore compound Tb2Ti2O7 with strong magnetic frustration, have been investigated down to the temperature T=0.4 K by neutron scattering on a single crystal sample. The…
The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles density-functional theory. Our calculated elastic…
Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…