Related papers: Cu-based metalorganic systems: an ab initio study …

We present a phenomenological model that describes the low energy electronic structure of the cuprate high temperature superconductor Bi2Sr2CaCu2O8+x as observed by Spectroscopic Imagining Scanning Tunneling Microscopy (SI-STM). Our model…

We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…

We report on the microscopic model of the recently synthesized one-dimensional quantum magnet (NO)Cu(NO3)3. Applying density functional theory band structure calculations, we obtain a leading antiferromagnetic exchange coupling J ~ 200 K,…

The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based…

A geometrically frustrated lattice may host frustrated electron spin or charge states that spawn exotic quantum phases. We show that a newly synthesized metal-organic framework of Cu-Hexaaminobenzene [Cu$_3$(HAB)$_2$] exhibits a multi…

We investigated the crystal and magnetic structures of the spin-1/2 frustrated antiferromagnet Cu3Mo2O9 in which the spin system consists of antiferromagnetic chains and dimers. The space group at room temperature has been reported to be…

The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization…

It is well established that long-range magnetic order is suppressed in magnetic systems whose interactions are low-dimensional. The prototypical example is the S-1/2 Heisenberg antiferromagnetic chain (S-1/2 HAFC) whose ground state is…

The atomic and magnetic structures of (Cu$X$)LaNb$_2$O$_7$ ($X$=Cl and Br) are investigated using the density-functional calculations. Among several dozens of examined structures, an orthorhombic distorted $2\times 2$ structure, in which…

We develop anisotropic pseudo-spin antiferromagnetic Heisenberg models for monoclinically distorted double perovskites. We focus on these A$_2$BB'O$_6$ materials that have magnetic moments on the 4d or 5d transition metal B' ions, which…

We present an ab initio study of electronic correlation effects in a molecular cluster derived from the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6. The electronic and magnetic properties of this cluster have been studied with…

In this work, the effect of uniaxial pressure along the c axis on the electronic structure of the HTSC cuprate La2-xSrxCuO4 is investigated at the doping levels x = 0.1, 0.15, 0.25. The GTB method within the five-band p-d model framework is…

Several Cu$^{2+}$ hydroxide minerals have recently been identified as candidate realizations of the $S=1/2$ kagome Heisenberg model. In this context, we have studied the distorted system KCu$_3$As$_2$O$_7$(OD)$_3$ using neutron scattering…

We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the…

We perform an {\it ab initio} modeling of amorphous copper-doped alumina (a-Al$_2$O$_3$:Cu), a prospective memory material based on resistance switching, and study the structural origin of electronic conduction in this material. We generate…

This review discusses and compares electronic spectra of new iron-based high-temperature superconductors (HTSC), as well as a number of chemically similar compounds. Particular attention is payed to iron chalcogenide K_{1-x}Fe_{2-y}Se_2,…

We study exchange couplings in the organic magnets copper(II) phthalocyanine (Cu(II)Pc) and manganese(II) phthalocyanine (Mn(II)Pc) by a combination of Green's function perturbation theory and \textsl{ab initio} density-functional theory…

Structural analysis of a layered manganese tungstate diaminoalkane hybrid series suggests that this compound forms a spin-5/2 spin-ladder structure. We use X-ray diffraction, electron microscopy and x-ray absorption spectroscopy results to…

Molecular spin qubits are promising candidates for quantum technologies, but their performance is limited by decoherence arising from diverse mechanisms. The complexity of the environment makes it challenging to identify the main source of…

Spin-1/2 Heisenberg antiferromagnets Cs$_2$CuCl$_4$ and Cs$_2$CuBr$_4$ with distorted triangular-lattice structures are studied by means of electron spin resonance spectroscopy in magnetic fields up to the saturation field and above. In the…