Related papers: First principles perspective on the microscopic mo…
First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) method have been performed to investigate detailed electronic and linear optical properties of Sr$_{2}$CuO$_{2}$Cl$_{2}$, which is a classical…
A systematic global investigation of pairing properties based on all available experimental data on pairing indicators has been performed for the first time in the framework of covariant density functional theory. It is based on separable…
From thermodynamics, LSDA+U calculations and exact diagonalization studies of a five-band Hubbard (Cu 3d, O 2p) model on CuO2 stripes we found that Li2ZrCuO4 (Li2CuZrO4 in traditional notation) is close to a ferromagnetic critical point.…
The identification of microscopic models describing the low-energy properties of correlated materials has been a central goal of spectroscopic measurements. We demonstrate how 2D non-linear spectroscopy can be used to distinguish effective…
In this paper we continue the development of a model for strong interactions at high energy, based on two ingredients: CGC/saturation approach and the BFKL Pomeron. In our approach, the unknown mechanism of confinement of quarks and gluons,…
The novel magnetic phase diagram of the $Cs_2CuCl_{4-x}Br_x$ mixed system is established by means of single crystal neutron diffraction in the lowest temperature region and zero magnetic field. Two long-range ordered magnetic phases exist…
We present here a study of the magnetic properties of the antiferromagnetic dimer material CuVOF$_4$(H$_2$O)$_6\cdot$H$_2$O, in which the dimer unit is composed of two different $S = 1/2$ species, Cu(II) and V(IV). An applied magnetic field…
Employing first-principles modelling and many-body methods, the magnetic properties of spin-1/2 chain compound NaVOPO$_4$ are explored. The extensive first-principles calculations establish an intricate three-dimensionally coupled model…
The structural, elastic, electronic, Vickers-Hardness, vibrational, Optical and thermodynamical properties of potentially technologically significant superconductors CuRh2S4 and CuRh2Se4 have calculated using density functional theory (DFT)…
Ca2Y2Cu5O10 is build up from edge-shared CuO4 plaquettes forming spin chains. From inelastic neutron scattering data we extract an in-chain nearest neighbor exchange J1 approximately -170 K and the frustrating next neighbor J2 approximately…
We study electronic and magnetic properties of the quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12 with a distinct orthogonal connectivity of CuO4 plaquettes. An effective low-energy model taking into account spin-orbit coupling was…
We propose a method for measuring spin Hamiltonians and apply it to the spin-1/2 Heisenberg antiferromagnet Cs2CuCl4, which shows a 2D fractionalized RVB state at low fields. By applying strong fields we fully align the spin moment of…
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…
The magnetic structure of CsCo2Se2 was investigated using single-crystal neutron diffraction technique. An antiferromagnetic transition with the propagation vector (0,0,1) was observed at T_N = 78 K. The Co magnetic moment 0.772(6) {\mu}_B…
Results from first principles density functional theory (DFT) calculations and classical molecular dynamics (CMD) simulations are presented on moire-corrugation of graphene (gr). We find that the moire-corrugated graphene could be…
We present calculations of magnetostriction constants for the spinel ferrites CoFe2O4 and NiFe2O4 using density functional theory within the GGA+U approach. Special emphasis is devoted to the influence of different possible cation…
Carbon nanostructures are promising materials to improve the performance of current gas separation membrane technologies. From the molecular modeling perspective, an accurate description of the interfacial interactions is mandatory to…
We have investigated a holographic model of a multi-layered superconductor in (2+1)-dimensions using the AdS/CFT correspondence. This correspondence allows us to study strongly interacting condensed matter systems through a weakly…
We study the 1d Ising model with long-range interactions decaying as $1/r^{1+s}$. The critical model corresponds to a family of 1d conformal field theories (CFTs) whose data depends nontrivially on $s$ in the range $1/2\leq s\leq 1$. The…
The spin 1/2 Heisenberg model on a square lattice with antiferromagnetic nearest- and next-nearest neighbour interactions (the $J_1$--$J_2$ model) has long been studied as a paradigm of a two-dimensional frustrated quantum magnet. Only very…