Related papers: First principles perspective on the microscopic mo…
First-principles based on density functional theory is used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe$_4$C. Our results show that c-Fe$_{4}$C has a ferromagnetic (FM) ground state structure…
Based on density functional calculations, we present a detailed theoretical study of the electronic structure and the magnetic properties of the quasi-one dimensional chain cuprate Li_2ZrCuO_4 (Li_2CuZrO_4). For the relevant ratio of the…
We study the high magnetic field regime of the antiferromagnetic insulator Cs$_2$CuCl$_4$ by expressing the spin-1/2 operators in the relevant Heisenberg model in terms of hard-core bosons and implementing the hard-core constraint via an…
The results of finite-size scaling analysis of histogram Monte-Carlo simulations on the stacked triangular XY antiferromagnet with anisotropic near-neighbor exchange interactions are presented. With ferromagnetic interplane coupling ten…
Neutron scattering experiment on NiS2 single crystal revealed a honeycomb pattern of the intensity distribution in reciprocal lattice space (continuous-line structure along the fcc zone boundary) providing the first direct evidence for…
The 2-d spin 1/2 Heisenberg antiferromagnet with exchange coupling $J$ is investigated on a periodic square lattice of spacing $a$ at very small temperatures using the loop-cluster algorithm. Monte Carlo data for the staggered and uniform…
Within a first principles framework, we study the electronic structure of the recently synthesized polymeric coordination compound Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene (CuCCP), which has been suggested to be a good realization…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
The magnetic excitations of the quasi-2D spin-1/2 Heisenberg antiferromagnet on an anisotropic triangular lattice Cs2CuCl4 are explored throughout the 2D Brillouin zone using inelastic neutron scattering. In the spin liquid phase above the…
The magnetic interactions in the antiferromagnetic (AFM) Dirac semimetal candidate SrMnSb$_2$ are investigated using \textit{ab initio} linear response theory and inelastic neutron scattering (INS). Our calculations reveal that the first…
We construct and thoroughly study a new integrable example of the AdS/CFT correspondence with Schr\"{o}dinger symmetry. On the gravity side, the supergravity solution depends on two parameters and is obtained by marginally deforming the…
We present theoretical study of relative stability as well as of the magnetic and electronic properties of AgF2 and CuF2, in two related structural forms: orthorhombic (ambient pressure form of AgF2) and monoclinic (ambient pressure form of…
Cu(pyz)(NO3)2 is a quasi one-dimensional molecular antiferromagnet that exhibits three dimensional long-range magnetic order below TN=110 mK due to the presence of weak inter-chain exchange couplings. Here we compare calculations of the…
We report magnetization and specific heat measurements in the 2D frustrated spin-1/2 Heisenberg antiferromagnet Cs2CuCl4 at temperatures down to 0.05 K and high magnetic fields up to 11.5 T applied along a, b and c-axes. The low-field…
A novel organometallic compound 2Dioxane.CuCl2.2H2O has been synthesized and structurally characterized by X-ray crystallography. Magnetic susceptibility and zero-field inelastic neutron scattering have also been used to study its magnetic…
In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated…
We report comprehensive thermodynamic and neutron scattering measurements on the $S$ = 3/2 antiferromagnet Cs$_2$CoI$_4$, a member of the thoroughly studied family of frustrated magnets Cs$_2MX_4$ ($M$ = Cu, Co, Ru, $X$ = Br, Cl, I, O).…
The bulk magnetic properties of the new quasi-one-dimensional Heisenberg antiferromagnet, CuCrO$_4$, were characterized by magnetic susceptibility, heat capacity, optical spectroscopy, EPR and dielectric capacitance measurements and density…
On the textbook example of an isolated antiferromagnetic Heisenberg dimer, we demonstrate that the magnetic form factor and the magnetic electron density distribution can be extracted from the momentum-dependence of the inelastic neutron…
We report an experimental and theoretical study of the low-temperature specific heat $C$ and magnetic susceptibility $\chi$ of the layered anisotropic triangular-lattice spin-1/2 Heisenberg antiferromagnets Cs$_2$CuCl$_{4-x}$Br$_x$ with $x$…