Related papers: Orbital and magnetic ordering in single-layer FePS…
We investigate a hexagonal ScAl$_3$C$_3$-type antiferromagnet GdZn$_3$P$_3$ single crystal. Compared with antiferromagnetic topological material EuM$_2$X$_2$ (M=Zn, Cd; X=P, As), the GdZn$_3$P$_3$ features an additional ZnP$_3$ trigonal…
Spin correlations in metallic and insulating phases of $V_2O_3$ and its derivatives are investigated using magnetic neutron scattering. Metallic samples have incommensurate spin correlations varying little with hole doping. Paramagnetic…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
Tailoring the quantum many-body interactions in layered materials through appropriate heterostructure engineering can result in emergent properties that are absent in the constituent materials thus promising potential future applications.…
The correlated 3d sulphide BaVS3 undergoes a sequence of three symmetry breaking transitions which are reflected in the temperature dependence of the magnetic susceptibility, and its anisotropy. We introduce a microscopic model based on the…
Magnetic frustration in Fe$_3$PO$_4$O$_3$ has been shown to produce to an unusual magnetic state below T$_N = 163$ K, where incommensurate antiferromagnetic order is restricted to nanosized needle-like domains, as inferred from neutron…
We investigate the pressure phase diagram of FeTe, predicting structural and magnetic properties in the normal state at zero temperature within density functional theory (DFT). We carefully examined several possible different crystal…
Through detailed electronic structure simulations we show that the electronic orbital ordering (between d$_{yz}$ and d$_{xz}$ bands) takes place due to local breaking of in-plane symmetry that generates two non-equivalent $a$, $b$…
Using density functional theory calculations, ultrathin films of SrVO3(d1) and SrCrO3(d2) on SrTiO3 substrates have been studied as possible multiferroics. Although both are metallic in the bulk limit, they are found to be insulating as a…
Spin-1/2 antiferromagnetic triangular lattice models are paradigms of geometrical frustration, revealing very different ground states and quantum effects depending on the nature of anisotropies in the model. Due to strong spin orbit…
By systematic first-principles calculations, we study the electronic structure and magnetic property of SrCrO$_3$. Our results suggest that SrCrO$_3$ is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in…
FePS3 is a layered van der Waals (vdW) Ising antiferromagnet that has recently been studied in the context of true 2D magnetism, and emerged as an ideal material platform for investigating strong spin-phonon coupling, and non-linear…
The 1111 compounds with an alternating sequence of fluorite and antifluorite layers serve as structural hosts for the vast family of Fe-based superconductors. Here, we use neutron powder diffraction and density-functional-theory (DFT)…
We investigate the effect of Mn substitution in Fe$_2$Ti$_{1-x}$Mn$_x$Sn on electronic structure and magnetic and electrical transport properties. The spin-polarized density of states calculations using density-functional theory (DFT)…
The spinel FeV2O4 is known to exhibit peculiar physical properties, which is generally ascribed to the unusual presence of two cations showing a pronounced interplay between spin, orbital and lattice degrees of freedom (Fe2+ and V3+ on the…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…
We have measured the magnetic properties of a mixed valency iron phosphate. It presents an original structure with crossed chains containing Fe II and orthogonal to the longest direction of the crystallites. Microstructural investigations…
Motivated by experimental and theoretical interest in realizing multipolar orders in $d$-orbital materials, we discuss the quantum magnetism of $J\!=\!2$ ions which can be realized in spin-orbit coupled oxides with $5d^2$ transition metal…
Due to the large perpendicular magnetic anisotropy originating from spin-orbit coupling, magnetoelastic coupling is generally reported in easy-plane magnets with rectangular lattice where the easy magnetization is coupled with the lattice…
The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by…