Related papers: Cu-based metalorganic systems: an ab initio study …
The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal…
A classical-quantum chain composed of regularly alternating Ising and Heisenberg spins is rigorously solved by considering two distinct local anisotropy axes of the Ising spins. The ground-state phase diagram and magnetization curves are…
Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…
Using muon spin resonance we examine the organometallic hybrid compound Cu(1,3-benzenedicarboxylate) [Cu(1,3-bdc)], which has structurally perfect spin 1/2 copper kagome planes separated by pure organic linkers. This compound has…
We present density functional calculations on the molecule based S=1/2 antiferromagnetic chain compound Cu PM(NO3)2 (H2O)2; PM = pyrimidine. The properties of the ferro- and antiferromagnetic state are investigated at the level of the local…
We have investigated magnetic properties of Rb$_2$Cu$_2$Mo$_3$O$_{12}$ powder. Temperature dependence of magnetic susceptibility and magnetic-field dependence of magnetization have shown that this cuprate is a model compound of a…
On the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu-F system, we predict two experimentally unknown stable phases -- Cu2F5 and CuF3. Cu2F5 comprises two interacting magnetic…
Among the potential spin qubit candidates, yttrium phthalocyanine double-decker (YPc$_2$) features a diamagnetic metal ion core that stabilizes the molecular structure, while its magnetic properties arise primarily from an unpaired electron…
Ab initio investigation of the two porous coordination polymers Cu[Cu(pdt)$ _{2} $] and Cu[Ni(pdt)$ _{2} $] has been performed. The dispersion laws and partial density of states was obtained with the PBE0 hybrid functional. The results…
We show that the layered-structure BaCuS$_2$ is a moderately correlated electron system in which the electronic structure of the CuS layer bears a resemblance to those in both cuprates and iron-based superconductors. Theoretical…
The chain-polymer Cu(II) breathing crystals C21H19CuF12N4O6 were studied using the x-ray diffraction and ab initio band structure calculations. We show that the crystal structure modification at T=146 K, associated with the spin crossover…
Quantum spin liquids are highly entangled magnetic states with exotic properties. The $S = 1/2$ square-lattice Heisenberg model is one of the foundational models in frustrated magnetism with a predicted, but never observed, quantum spin…
Using first-principles electronic structure calculations based on the Nth order muffin tin orbital (NMTO)-downfolding technique, we derived the low-energy spin model for CuTe2O5. Our study reveals that this compound is a 2D coupled…
The flurry of theoretical and experimental studies following the report of room-temperature superconductivity at ambient pressure in Cu-substituted lead apatite Cu$_x$Pb$_{10-x}$(PO$_4$)$_6$O (`LK99') have explored whether and how this…
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…
Motivated by the largely unexplored domain of multi-polar ordered spin states in the Kitaev-Heisenberg (KH) systems we investigate the ground state dynamics of the spin-$\frac{1}{2}$ KH model, focusing on quadrupolar (QP) order in 2-leg…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
We study the magnetization of a Heisenberg spin ladder using exact diagonalization techniques, finding three distinct magnetic phases. We consider the results in relation to the experimental behaviour of the new copper compound…
Based on first principles calculations, the electronic structure of CuTeO$_4$ is discussed in the context of superconducting cuprates. Despite some significant crystallographic differences, we find that CuTeO$_4$ is similar to these…
In a multiply hydrogenated polymer of phenalenyl tessellation molecules (PTMs), spatially overlapping zero modes appear, and three spin-aligned electron spins per PTM are generated through direct exchange interactions in the strongly…