相关论文: KCrF_3: Electronic Structure, Magnetic and Orbital…

We investigate the electronic structure at the surface of the correlated oxide Ca$_3$Ru$_2$O$_7$, a low-symmetry ruthenate oxide which hosts an unconventional polar-metal phase. From a combination of angle-resolved photoemission…

On the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu-F system, we predict two experimentally unknown stable phases -- Cu2F5 and CuF3. Cu2F5 comprises two interacting magnetic…

The dimer Mott insulator $\kappa$-(BEDT-TTF)$_2$Cu$_2$(CN)$_3$ can be tuned into a metallic and superconducting state upon applying pressure of 1.5 kbar and more. We have performed dielectric spectroscopy measurements (7 kHz to 5 MHz) on…

We report the first experimental evidence of a magnetic phase arising due to the thermal blocking of antiferromagnetic clusters in the weakened charge and orbital ordered system Pr{_0.5}Ca{_0.5}Mn{_0.975}Al{_0.025}O{_3}. The third order…

A complex magnetic order of the multiferroic compound Co3TeO6 has been revealed by neutron powder diffraction studies on ceramics and crushed single crystals. The compound adopts a monoclinic structure (s.g. C2/c) in the studied temperature…

We report high-resolution capacitance dilatometry studies on the uniaxial length changes in a NdB$_4$ single crystal. The evolution of magnetically ordered phases below $T_{\rm N}$= 17.2~K (commensurate antiferromagnetic phase, cAFM),…

The spatial charge arrangement of a typical quasi-two-dimensional organic conductor alpha-(BEDT-TTF)2I3 is revealed by single crystal structure analysis using synchrotron radiation. The results show that the horizontal stripe type…

The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…

The spin-orbit assisted Mott insulator $\alpha$-RuCl3 is proximate to the coveted quantum spin liquid (QSL) predicted by the Kitaev model. In the search for the pure Kitaev QSL, reducing the dimensionality of this frustrated magnet by…

We have investigated the electronic structure of the transition metal oxide Ca3Ru2O7 within density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully…

Vacancy-ordered antifluorite materials (A$_2$BX$_6$) are garnering renewed attention as novel magnetic states driven by spin-orbit coupling (SOC) can be realized in them. In this work, by pursuing density functional theory calculations and…

We present the results of an LDA and LDA+U band structure study of the monoclinic and the corundum phases of V2O3 and argue that the most prominent (spin 1/2) models used to describe the semiconductor metal transition are not valid.…

Through advanced experimental techniques on CrI$_{3}$ single crystals, we derive a previously not discussed pressure-temperature phase diagram. We find that $T_{c}$ increases to $\sim$ 66\,K with pressure up to $\sim$ 3\,GPa followed by a…

Resonant x-ray diffraction performed at the $\rm L_{II}$ and $\rm L_{III}$ absorption edges of Ru has been used to investigate the magnetic and orbital ordering in Ca$_2$RuO$_4$ single crystals. A large resonant enhancement due to electric…

Specific heat, resistivity, magnetic susceptibility, linear thermal expansion (LTE), and high-resolution synchrotron X-ray powder diffraction investigations of single crystals Fe1+yTe (0.06 < y < 0.15) reveal a splitting of a single,…

Novel ground states might be realized in honeycomb lattices with strong spin-orbit coupling. Here we study the electronic structure of ${\alpha}$-RuCl$_3$, in which the Ru ions are in a d5 configuration and form a honeycomb lattice, by…

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…

Two-dimensional (2D) magnetic materials have attracted considerable interest owing to their potential applications in spintronics and fundamental investigations into low-dimensional magnetism. Cr2Te3, a quasi 2D non van der Waals magnet,…

Layered delafossite-type compounds and related transition metal dichalcogenides, characterized by their triangular net structures, serve as prototypical systems for exploring the intricate interplay between crystal structure and magnetic…

In the R1/2D1/2MnO3 manganites (R: rare earth, D: divalent cation), the structural phase transition at Tco is commonly interpreted as a concomitant charge and orbital ordering (CO/OO) process driven by a cooperative Jahn-Teller effect and…