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The identification of quantum spin liquid phases in Kitaev candidate materials remains a major experimental challenge. Since most Kitaev candidates develop antiferromagnetic (AFM) order at low temperatures, currently there are great…
Combining strong magnetic anisotropy with strong exchange interaction is a long standing goal in the design of quantum magnets. The lanthanide complexes, while exhibiting a very strong ionic anisotropy, usually display a weak exchange…
By considering two {\it ab initio}-based complementary approaches, we analyze the electronic structure and extract effective spin models of BaCo$_2$(AsO$_4$)$_2$, a honeycomb material which has been proposed as a candidate for Kitaev…
The advent of two-dimensional (2D) crystals has led to numerous scientific breakthroughs. Conventional 2D systems have in-plane covalent bonds and a weak out-of-plane van-der-Waals bond. Here we report a new type of 2D material composed of…
Spin-orbit (SO) Mott insulators are regarded as a new paradigm of magnetic materials, whose properties are largely influenced by SO coupling and featured by highly anisotropic bond-dependent exchange interactions between the spin-orbital…
We consider a new quantum gate mechanism based on electron spins in coupled semiconductor quantum dots. Such gates provide a general source of spin entanglement and can be used for quantum computers. We determine the exchange coupling J in…
The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by…
The search for Kitaev quantum spin liquids (Kitaev-QSLs) in real materials has mainly focused on $4d$- and $5d$-electron honeycomb systems. A recent experimental study on the $4f^5$ honeycomb iodide $\mathrm{SmI}_3$ reported the absence of…
We study higher-spin ($S \geq 1$) generalization of the one-dimensional Kondo-Heisenberg model, in which the local spin-$S$ moments of the Kondo lattice model interact with each other via the antiferromagnetic Heisenberg interaction…
Using the tight-binding approach, we investigate the energy spectrum of square, triangular and hexagonal MoS$_2$ quantum dots (QDs) in the presence of a perpendicular magnetic field. Novel edge states emerge in MoS$_2$ QDs, which are…
Two-dimensional electron dispersions with peculiar band crossings provide a platform for realizing topological phases of matter. Here we theoretically show that the $e_g$-orbital manifold of honeycomb-layered transition metal compounds…
Diamond lattice magnets, formed by a framework of corner-sharing tetrahedra of magnetic cations, offer unique opportunities to realize novel states of matter for potential utility in information technology. However, research has mostly…
We report magnetic and inter-plane transport properties of Ca3Ru2O7 at high magnetic fields and low temperatures. Ca3Ru2O7 with a bilayered orthorhombic structure is a Mott-like system with a narrow charge gap of 0.1eV. Of a host of unusual…
The effects of spin-orbit coupling on the two-electron spectra in lateral coupled quantum dots are investigated analytically and numerically. It is demonstrated that in the absence of magnetic field the exchange interaction is practically…
The spin liquid phase is one of the prominent strongly interacting topological phases of matter whose unambiguous confirmation is yet to be reached despite intensive experimental efforts on numerous candidate materials. Recently, a new…
In this report we review the method of explicit calculations of interatomic exchange interactions of magnetic materials. This involves exchange mechanisms normally referred to as Heisenberg exchange, Dzyaloshinskii-Moriya interaction and…
Two-dimensional honeycomb antiferromagnet becomes an important class of materials as it can provide a route to Kitaev quantum spin liquid, characterized by massive quantum entanglement and fractional excitations. The signatures of its…
We present electronic structure calculations for the one-dimensional magnetic chain compounds Ca_3CoRhO_6 and Ca_3FeRhO_6. The calculations are based on density functional theory and the local density approximation. We use the augmented…
Cobalt-based quantum magnets forming layered honeycomb arrangements have attracted much attention recently, as they are considered as a potential platform for materials with exotic Kitaev spin exchange. Amongst the discussed candidate…
Magnetic molecules are a class of compounds that is also investigated in view of their magnetocaloric properties. The isothermal entropy change and the adiabatic temperature change are key figures of merit for magnetocaloric performance.…