Related papers: First principles perspective on the microscopic mo…

First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…

The single-layered perovskite Ca$_2$RuO$_4$, characterized by a 4$d^4$ electron configuration, has been studied from first principles using density functional theory (DFT) using the generalized gradient approximation, with inclusion of…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-1D…

Ternary semiconductor CuYS2 is studied by using the first-principles methods in the density functional theory (DFT) framework. The structural, electronic, optical and elastic properties were calculated at the ambient and elevated…

We report the microscopic magnetic model for the spin-1/2 Heisenberg system CdCu2(BO3)2, one of the few quantum magnets showing the 1/2-magnetization plateau. Recent neutron diffraction experiments on this compound [M. Hase et al., Phys.…

The systematic investigation of the ground state and fission properties of even-even actinides and superheavy nuclei with $Z=90-120$ from the two-proton up to two-neutron drip lines with proper assessment of systematic theoretical…

We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…

The effect of chemical substitution on the ground state of the geometrically frustrated antiferromagnet CsCrF$_4$ has been investigated through a neutron powder diffraction experiment. Magnetic Fe-substituted CsCr$_{0.94}$Fe$_{0.06}$F$_{4}$…

In this thesis, the AdS/CFT correspondence is used as a tool to explore novel AdS$_5$ Supergravity backgrounds (containing five-dimensional Anti-de Sitter spacetime) and their dual (four dimensional) Conformal Field Theory descriptions. In…

We present a detailed study in the paramagnetic regime of the frustrated $s$ = 1/2 spin-compound linarite, PbCuSO$_4$(OH)$_2$, with competing ferromagnetic nearest-neighbor and antiferromagnetic next-nearest-neighbor exchange interactions.…

In an external magnetic field perpendicular to the plane of the layers, the quasi two-dimensional frustrated antiferromagnet Cs_2CuCl_4 exhibits a magnetically ordered "cone state" at low temperatures. In this state the component of the…

The interlayer exchange coupling confers specific properties to Synthetic Antiferromagnets that make them suitable for several applications of spintronics. The efficient use of this magnetic configuration requires an in-depth understanding…

We present a microscopic model of the spin-gap quantum magnet (CuCl)LaNb2O7 that was previously suggested as a realization of the spin-1/2 frustrated square lattice. Taking advantage of the precise atomic positions from recent crystal…

Permanent magnets containing rare earth elements are essential components for the electrification of society. Ce(Co1-xCux)5 permanent magnets are a model system known for their substantial coercivity, yet the underlying mechanism remains…

The spin-1/2 Cu2+ ions of LiCuVO4 form one-dimensional chains along the b-direction, and the spin frustration in LiCuVO4 is described in terms of the nearest-neighbor ferromagnetic exchange J1 and the next-nearest-neighbor antiferromagnetic…

Using first-principles DFT calculations, we analyze the origin of the different crystal structures, optical and magnetic properties of two basic families of layered fluoride materials with formula A2MF4 (M = Ag, Cu, Ni, Mn; A = K, Cs, Rb).…

Magnetization measurements on single-crystal cubic SrCuTe$_2$O$_6$ with an applied magnetic field of along three inequivalent high symmetry directions $[100]$, $[110]$, and $[111]$ reveal weak magnetic anisotropy. The fits of the magnetic…

We report $^{133}$Cs nuclear magnetic resonance (NMR) measurements on the 2D frustrated Heisenberg antiferromagnet Cs$_2$CuCl$_4$ down to 2 K and up to 15 T. We show that $^{133}$Cs NMR is a good probe of the magnetic degrees of freedom in…

For the 1D-frustrated ferromagnetic J_1-J_2 model with interchain coupling added, we analyze the dynamical and static structure factor S(k,omega), the pitch angle phi of the magnetic structure, the magnetization curve of edge-shared chain…