Related papers: Na2IrO3 as a molecular orbital crystal

We consider the superstructures, which can be formed in spinels containing on B-sites the transition-metal ions with partially filled t2g levels. We show that, when such systems are close to itinerant state (e.g. have an insulator-metal…

The synthesis, structure, and elementary magnetic and electronic properties are reported for layered compounds of the type Na3-xMIr2O6 and Na3-xM2IrO6, where M is a transition metal from the 3d series (M=Zn, Cu, Ni, Co, Fe and Mn). The…

We explore orbital dynamics in the spin liquid candidate Ba3CuSb2O9 using multi-frequency electron spin resonance. We prepared two high quality single crystals. The crystal with a slight copper deficiency shows a structural phase transition…

Transition-metal ions with $5d^2$ electronic configuration in a cubic crystal field are prone to have a vanishing dipolar magnetic moment but finite higher-order multipolar moments, and they are expected to exhibit exotic physical…

We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…

The competition between kinematic, relativistic and Coulombic interactions in iridium-based oxides has spurred intense experimental and theoretical investigations regarding the electronic structure and magnetism. We argue here that the…

We develop a strong coupling approach towards quantum magnetism in Mott insulators for Wannier obstructed bands. Despite the lack of Wannier orbitals, electrons can still singly occupy a set of exponentially-localized but nonorthogonal…

We present a comprehensive study of single crystals of Na2Co2TeO6, a putative Kitaev honeycomb magnet, focusing on its low-temperature phase behaviors. A new thermal phase transition is identified at 31.0 K, below which the system develops…

We report a first-principles projector augmented wave (PAW) study on Na$_{0.5}$CoO$_2$. With the sodium ion ordered insulating phase being identified in experiments, pure density functional calculations fail to predict an insulating ground…

We derive and study a spin one-half Hamiltonian on a honeycomb lattice describing the exchange interactions between Ir$^{4+}$ ions in a family of layered iridates $A_2$IrO$_3$ ($A$=Li,Na). Depending on the microscopic parameters, the…

We investigate the superconductivity in two-dimensional electron systems formed in SrTiO3 nanostructures. Our the- oretical analysis is based on the three-orbital model, which takes into account t2g orbitals of Ti ions. Because of the…

Hyperkagome iridate, Na$_4$Ir$_3$O$_8$, has been regarded as a promising candidate material for a three-dimensional quantum spin liquid. Here the three-dimensional network of corner-sharing triangles forms the hyperkagome lattice of…

The electronic states of many Mott insulators, including iridates, are often conceptualized in terms of localized atomic states such as the famous "$J_\text{eff}=1/2$ state". Although, orbital hybridization can strongly modify such states…

Recent advances in Kitaev materials have highlighted their potential to host Majorana fermions without or high-temperature of superconductivity. In this research, we propose $Li_2IrO_3$ as a promising High-temperature superconducting…

First-principles calculations and simulations are conducted to clarify the nonmagnetic insulating ground state of the honeycomb lattice compound Na2RuO3 with 4d^4 electronic configuration and explore the evolutions of crystal structure and…

Akali superoxides AO2 (A=Na, K, Rb, Cs), due to an open p shell of the oxygen ion O2^- with degenerate pi orbitals, have spin and orbital degrees of freedom. The complex magnetic, orbital, and structural phase transitions observed…

The results of fabrication and characterization of atomic structure of nanocrystalline thin layers of Y2O3 in cubic and monoclinic phases is reported. Experimental data demonstrate crystalline ordering in nanocrystalline films with average…

Kitaev's honeycomb spin-liquid model and its proposed realization in materials such as $\alpha$-RuCl$_3$, Li$_2$IrO$_3$ and Na$_2$IrO$_3$ continue to present open questions about how the dynamics of a spin-liquid are modified in the…

The double perovskite \bnoo with heptavalent Os ($d^1$) is observed to remain in the ideal cubic structure ({\it i.e.} without orbital ordering) despite single occupation of the $t_{2g}$ orbitals, even in the ferromagnetically ordered phase…

Applying the correlated electronic structure method based on density functional theory plus the Hubbard $U$ interaction, we have investigated the tetragonal scheelite structure Mott insulator KOsO$_4$, whose $e_g^1$ configuration should be…