Related papers: First-principles studies of spin-orbital physics i…
High formal valence Os-based double perovskites are a focus of current interest because they display strong interplay of large spin orbit coupling and strong electronic correlation. Here we present the electronic and magnetic…
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
In this paper, I'm going to talk about the theoretical and experimental progress in studying spin-orbit coupled spin-1 bosons. Realization of spin-orbit coupled quantum gases opens a new avenue in cold atom physics. In particular, the…
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings,…
The charge ordered structure of ions and vacancies characterizing rare-earth pyrochlore oxides serves as a model for the study of geometrically frustrated magnetism. The organization of magnetic ions into networks of corner-sharing…
Spin-orbit coupling characterizes quantum systems such as atoms, nuclei, hypernuclei, quarkonia, etc., and is essential for understanding their spectroscopic properties. Depending on the system, the effect of spin-orbit coupling on shell…
The magnetic ground states of $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ with $R=$ Pr, Gd, Ho, and Er, as well as $A=$ Ca, Cd are predicted devising a combination of the cluster-multipole (CMP) theory and spin-density-functional theory (SDFT).…
We study quantum mechanical systems with "spin"-related contact interactions in one dimension. The boundary conditions describing the contact interactions are dependent on the spin states of the particles. In particular we investigate the…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
Monolayer PtSe$_2$ is a semiconducting transition metal dichalcogenide characterized by an indirect band gap, space inversion symmetry, and high carrier mobility. Strong intrinsic spin-orbit coupling and the possibility to induce extrinsic…
In FeSc2S4 spin-orbital exchange competes with strong spin-orbit coupling, suppressing long-range spin and orbital order and, hence, this material represents one of the rare examples of a spin-orbital liquid ground state. Moreover, it is…
Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the…
The $f$-$d$ magnetic exchange interaction is considered to be a key ingredient for many exotic topological phases in pyrochlore iridates. Here, we have investigated the evolution of structural, magnetic and electronic properties in doped…
Different types of order are discussed in the context of strongly correlated transition metal oxides, involving pure compounds and $3d^{3}-4d^{4}$ and $3d^{2}-4d^{4}$ hybrids. Apart from standard, long-range spin and orbital orders we…
We present a scenario that the multi-component fluctuations, especially those of the spin-orbital coupled modes, lead to the mass enhancement observed in LiV_2O_4. This phenomena is possible because all these modes are fluctuating due to…
We present an extension of Cluster Perturbation Theory to include many body correlations associated to local e-e repulsion in real materials. We show that this approach can describe the physics of complex correlated materials where…
Complex lattices provide a versatile ground for fascinating quantum many-body physics. Here, we propose an exotic mechanics for generating orbital frustration in hexagonal lattices. We study two-component (pseudospin-$1/2$) Bose gases in…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
We present a systematic analysis on the basis of ab initio calculations and many-body perturbation theory for clarifying the dominant fluctuation in complex charge-spin-orbital coupled systems. For a tight-binding multiband model obtained…