Related papers: SrCu$_2$(BO$_3$)$_2$ under pressure: a first-princ…
We report results of 11B NMR and susceptibility measurements on the quasi 2D frustrated dimer spin system SrCu2(BO3)2 under high pressure. At 2.4 GPa and in a magnetic field of 7 T, NMR lines split with decreasing temperature in two steps.…
We report the observation of magnetic superstructure in a magnetization plateau state of SrCu2(BO3)2, a frustrated quasi-two-dimensional quantum spin system. The Cu and B nuclear magnetic resonance (NMR) spectra at 35 mllikelvin indicate an…
To investigate the pressure-induced structural transitions of chromium dioxide (CrO$_{2}$), phonon dispersions and total energy band structures are calculated as a function of pressure. The first structural transition has been confirmed at…
We report a polarized Raman scattering study of the lattice dynamics of $\beta$-Li$_2$IrO$_3$ under hydrostatic pressures up to 7.62 GPa. At ambient pressure, $\beta$-Li$_2$IrO$_3$ exhibits the hyperhoneycomb crystal structure and a…
We explore the field induced magnetic phases of an $S=1$ $XXZ$ model with single-ion anisotropy and large Ising-like anisotropy on a Shastry Sutherland lattice over a wide range of Hamiltonian parameters and applied magnetic field. The…
By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…
The stability of a Shastry-Sutherland ShSu phase as a function of electron concentration is investigated through the field dependence of thermal and magnetic properties of the solid solution Ce_{2-x}Pd_{2+y}In_{1-z} in the antiferromagnetic…
We investigated the evolution of ferromagnetism in layered Fe$_3$GeTe$_2$ flakes under different pressures and temperatures using in situ magnetic circular dichroism (MCD) spectroscopy. We found that the rectangle shape of hysteretic loop…
We study the Kondo lattice Shastry-Sutherland model with additional Dzyaloshinskii-Moriya(DM) interactions, exploring the possible magnetic phases in its multi-dimensional parameter space. Treating the local moments as classical spins and…
Phonon spectra of detwinned {SrFe$_2$As$_2$} crystals, as measured by inelastic x-ray scattering, show clear anisotropy accompanying the magneto-structural transition at 200 K. We model the mode splitting using magnetic DFT calculations,…
The magnetic ground states of $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ with $R=$ Pr, Gd, Ho, and Er, as well as $A=$ Ca, Cd are predicted devising a combination of the cluster-multipole (CMP) theory and spin-density-functional theory (SDFT).…
We perform a low temperature Raman scattering study of phononic and collective spin excitations in the orthogonal dimers compound SrCu_2(BO_3)_2, focussing on the symmetry and the effects of external fields on the magnetic modes. The zero…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
The martensitic {\alpha} --> {\omega} transition was investigated in Ti under hydrostatic pressure. The calculations were carried out using the density functional theory (DFT) framework in combination with the Birch-Murnaghan equation of…
We study theoretically low-temperature phases of a recently synthesized compound Sr$_2$CoO$_3$F under pressure. The analysis combining LDA+DMFT and a strong-coupling effective model points to the existence of not only normal paramagnetic…
Layered ruthenates are a unique class of systems which manifests a variety of electronic and magnetic features emerged from competing energy scales. At the heart of such features lies the multi-orbital physics, especially, the…
We propose the projected BCS wave function as the ground state for the doped Mott insulator SrCu2(BO3)2 on the Shastry-Sutherland lattice. At half filling this wave function yields the exact ground state. Adding mobile charge carriers, we…
The temperature dependence of the gapped triplet excitations (triplons) in the 2D Shastry-Sutherland quantum magnet SrCu$_2$(BO$_3$)$_2$ is studied by means of inelastic neutron scattering. The excitation amplitude rapidly decreases as a…
Using ab-initio density functional theory for superconductors (SCDFT), we systematically study the quaternary borocarbides $RM_2$B$_2$C. Treating the retarded (frequency-dependent) interaction $W(\omega)$ within the random-phase…