相关论文: First-principles studies of spin-orbital physics i…
Motivated by RIXS experiments on a wide range of complex heavy oxides, including rhenates, osmates, and iridates, we discuss the theory of RIXS for site-localized $t_{2g}$ orbital systems with strong spin-orbit coupling. For such systems,…
In our Solar system, spin-orbit coupling is a common phenomenon in binary asteroid systems, where the mutual orbits are no longer invariant due to exchange of angular momentum between translation and rotation. In this work, dynamical…
The pyrochlore materials have long been predicted to harbor a quantum spin liquid, an intrinsic long-range-entangled state supporting fractionalized excitations. Existing pyrochlore experiments, on the other hand, have discovered several…
We have theoretically studied successive transitions in vanadium spinel oxides with (t_2g)^2 electron configuration. These compounds show a structural transition at ~ 50K and an antiferromagnetic transition at ~ 40K. Since threefold t_2g…
Interplay between orbital and spin degrees of freedom is theoretically studied for the phase transition to the spin-singlet state with lattice dimerization in pyroxene titanium oxides ATiSi2O6 (A=Na, Li). For the quasi one-dimensional…
Transition-metal oxides have been a central subject of condensed matter physics for decades. In addition to novel electronic states driven by the influence of strong correlation, relativistic spin-orbit coupling effects have recently…
Interplay of spin-orbit coupling and vibronic coupling on heavy $d^1$ site of cubic double perovskites is investigated by ab initio calculations. The stabilization energy of spin-orbital-lattice entangled states is found comparable to or…
Several realistic spin-orbital models for transition metal oxides go beyond the classical expectations and could be understood only by employing the quantum entanglement. Experiments on these materials confirm that spin-orbital entanglement…
The concept of the entanglement between spin and orbital degrees of freedom plays a crucial role in understanding various phases and exotic ground states in a broad class of materials, including orbitally ordered materials and spin liquids.…
The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…
Spin liquids are highly correlated yet disordered states formed by the entanglement of magnetic dipoles$^1$. Theories typically define such states using gauge fields and deconfined quasiparticle excitations that emerge from a simple rule…
Using density functional theory and LDA+U method, we investigate magnetic and electronic structure of Y$_{2}$Ir$_{2}$O$_{7}$ and rare-earth based pyrochlore iridates. Our study reveals that the ground state is a non-collinear magnetic…
We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and…
In this review we will discuss the experimental and theoretical progresses in studying spin-orbit coupled degenerate atomic gases during the last two years. We shall first review a series of pioneering experiments in generating synthetic…
We address the concomitant metal-insulator transition (MIT) and antiferromagnetic ordering in the novel pyrochlore iridate Eu2Ir2O7 by combining x-ray absorption spectroscopy, x-ray and neutron diffractions and density functional theory…
Evolution of composite spin-orbital order and coupled spin-orbital excitations is studied in a variety of $d^4$ systems with $n$=$4$ electrons in the $t_{2g}$ orbital sector using the generalised self-consistent + fluctuations approach for…
Motivated by the recent activities on the Ni-based diamond lattice antiferromagnet NiRh$_2$O$_4$, we theoretically explore on a general ground the unique spin and orbital physics for the Ni$^{2+}$ ions with a $3d^8$ electron configuration…
First-order structural phase transition is a common phenomenon in materials that qualitatively alters their physical properties. Yet, the abrupt first-order nature is usually unexplained by realistic computations, implying an omission of…
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…
Spin-orbit effects in heavy 5$d$ transition metal oxides, in particular, iridates, have received enormous current interest due to the prediction as well as the realization of a plethora of exotic and unconventional magnetic properties.…