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The recently discovered kagome materials $A$V$_3$Sb$_5$ ($A$ = K, Rb, Cs) attract intense research interest in intertwined topology, superconductivity, and charge density waves (CDW). Although the in-plane $2\times2$ CDW is well studied,…
Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. Using angle-dispersive x-ray diffraction, the compounds Bi4Te5, BiTe, and Bi2Te…
Motivated by the recent low-tempearture experiments on bulk FeSe, we study the electron correlation effects in a multiorbital model for this compound in the nematic phase using the U(1) slave-spin theory. We find that a finite nematic order…
Despite the chiral topological semimetal CoSi is known as bulk diamagnetic, it shows unusual surface ferromagnetism of debatable origin. The ferromagnetic ordering has been attributed to the distorted bonds, the superlattice of ordered…
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…
In an earlier report we explored structural correlations at a liquid-solid interface with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to…
We study the competition between various forms of density-wave-like order parameters that may arise in multi-orbital correlated materials with strong spin-orbit coupling (SOC) within a renormalization-group (RG) approach. The calculations…
An orbital ordering, often observed in Mott insulators with orbital degeneracy, is usually supposed to disappear with doping, e.g. in the ferromagnetic metallic phase of manganites. We propose that the orbital ordering of a novel type may…
It is a general challenge to design highly active or selective earth-abundant metals for catalytic hydrogenation. Here, we demonstrated an effective computational approach based on inverse molecular design theory to deterministically search…
We analyzed the possible magnetic and orbital orderings of double perovskites, using a simple extension of the double exchange model well suited for these compounds. Orbital ordering is favored by the on site repulsion at the Fe ions. We…
Based on density functional calculations, we report on the orbital order and microscopic magnetic model of FeNCN, a prototype compound for orbital-only models. Despite having a similar energy scale, the spin and orbital degrees of freedom…
Many systems in nature and the synthetic world involve ordered arrangements of units on two-dimensional surfaces. We review here the fundamental role payed by both the topology of the underlying surface and its detailed curvature. Topology…
Quantum wires with spin-orbit coupling provide a unique opportunity to simultaneously control the coupling strength and the screened Coulomb interactions where new exotic phases of matter can be explored. Here we report on the observation…
We propose the origin of the charge-ordered stripe structure with the orbital ordering observed experimentally in La_(1-x)Ca_(x)MnO_(3) (x=1/2, 2/3), in which the long-range Coulomb interaction plays an essential role. We study a Hubbard…
Charge, spin, and orbital degrees of freedom underlie the physics of transition metal compounds. Much work has revealed quantum critical points associated with spin and charge degrees of freedom in many of these systems. Here we illustrate…
We propose that extended orientational correlations can appear at the surface of supercooled heavy noble liquid metals, due to the same compressive forces that cause reconstruction of their crystal surfaces. Simulations for liquid Au show a…
Orbital degree of freedom plays a fundamental role in condensed matter physics. Recently, a new kind of artificial electron lattice has been realized in experiments by confining the metal surface electrons with adsorbed molecular lattice. A…
Spin-state ordering - a periodic pattern of ions with different spin-state configurations along a crystal lattice - is a rare phenomenon, and its possible interrelation with other electronic degrees of freedom remains little explored. Here…
We study noncentrosymmetric superconductors with the tetrahedral $T_d$, tetragonal $C_{4v}$, and cubic point group $O$. The order parameter is computed self-consistently in the bulk and near a surface for several different singlet to…
The underdoped phase diagram of the iron-based superconductors exemplifies the complexity common to many correlated materials. Indeed, multiple ordered states that break different symmetries but display comparable transition temperatures…