Related papers: SrCu$_2$(BO$_3$)$_2$ under pressure: a first-princ…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…
A review of recent state-of-the-art pulsed field experiments performed on URu$_2$Si$_2$ under a magnetic field applied along its easy magnetic axis $\mathbf{c}$ is given. Resistivity, magnetization, magnetic susceptibility, Shubnikov-de…
In this study, we report the magnetic energy landscape of Sr2RuO4 employing the generalized Bloch approach within density functional theory. We identify the two dominant magnetic instabilities, ferromagnetic and spin-density-wave, together…
Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…
We report on a first-principles investigation of the electronic structure and of the magnetic properties of the quasi-two-dimensional Mott insulator SrCu$_{2}$(BO$_{3}$)$_{2}$. Based on the hopping integrals and Coulomb interactions…
We achieve a comprehensive understanding of the magnetic excitations observed by electric spin resonance and far-infrared spectroscopy in a frustrated spin gap system ${\rm SrCu_2(BO_3)_2}$ by considering the effects of magnetoelectric…
The nature of the lattice instability connected to the structural transition and superconductivity of (Sr,Ca)$_3$Ir$_4$Sn$_{13}$ is not yet fully understood. In this work density functional theory (DFT) calculations of the phonon…
Motivated by recent experiments on volborthite single crystals showing a wide 1/3-magnetization plateau, we perform microscopic modeling by means of density functional theory (DFT) with the single-crystal structural data as a starting…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…
We perform Raman spectroscopy studies on $\alpha$-RuCl$_3$ at room temperature to explore its phase transitions of magnetism and chemical bonding under pressures. The Raman measurements resolve two critical pressures, about $p_1=1.1$~GPa…
The pressure dependence of the interlayer magnetoresistance of the quasi-two dimensional organic metal beta''-(BEDT-TTF)4(NH4)[Fe(C2O4)3].DMF has been investigated up to 1 GPa in pulsed magnetic fields up to 55 T. The Shubnikov-de Haas…
In this work we study the interplay between the crystal structure and magnetism of the pyroarsenate \alpha-Cu_2As_2O_7 by means of magnetization, heat capacity, electron spin resonance and nuclear magnetic resonance measurements as well as…
The magnetic properties of iron-based superconductors $A$Fe$_2$As$_2$ ($A=$K, Cs, and Rb), which are characterized by the V-shaped dependence of the critical temperature ($T_{\rm c}$) on pressure ($P$) were studied by means of the muon spin…
We apply the density-functional theory to study various phases (including non-magnetic (NM), anti-ferromagnetic (AFM), and ferromagnetic (FM)) in monolayer magnetic chromium triiodide (CrI$_3$), a recently fabricated 2D magnetic material.…
We present high pressure electrical transport, magnetization, and single crystal X-ray diffraction data on SrCo2P2 single crystals. X-ray diffraction data show that there is a transition to a collapsed tetragonal structure for p ~> 10 GPa…
The connection of strength of magnetic interactions and type ordering the magnetic moments with crystal chemical characteristics in low-dimensional magnets is investigated. The new method to calculate the sign and relative strength of…
Frustrated magnetic systems arising in geometrically constrained lattices represent rich platforms for exploring unconventional phases of matter, including fractional magnetization plateaus, incommensurate orders, and complex domain…
We report the analysis of magnetic susceptibility $\chi$($T$) of Sr$_2$IrO$_4$ single crystal in the paramagnetic phase. We formulate the theoretical susceptibility based on isotropic Heisenberg antiferromagnetism incorporating the…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
A new family of the low-buckled Dirac materials which includes silicene, germanene, etc. is expected to possess a more complicated sequence of Landau levels than in pristine graphene. Their energies depend, among other factors, on the…