Related papers: Local structural distortions drive magnetic molecu…
We investigate the interplay between charge, magnetic, and structural degrees of freedom in the isostructural and isoelectronic $5d^1$ double-perovskites Ba$_2$MgReO$_6$ and Ba$_2$NaOsO$_6$. Using first-principles-based electronic structure…
The results of x-ray diffraction, and ac and dc magnetization as a function of temperature are reported for a new class of spin-chain oxides, Ca3Co1+xIr1-xO6. While the x= 0.0, 0.3, 0.5 and 1.0 are found to form in the K4CdCl6-derived…
We present the synthesis and a detailed investigation of structural and magnetic properties of metal-organic compound Cu$_2$(IPA)$_2$(DMF)(H$_2$O) by means of x-ray diffraction, magnetization, and heat capacity measurements. Single crystals…
Spintronics, an evolving interdisciplinary field at the intersection of magnetism and electronics, explores innovative applications of electron charge and spin properties for advanced electronic devices. The topological Hall effect, a key…
We have studied the correlation between the structural distortion and the electronic/magnetic properties in single-crystalline (Lu,Sc)Fe$_2$O$_4$ (Sc=0.05 and 0.3) by using X-ray diffraction (XRD), magnetic susceptibility, and X-ray…
The iso-electronic $d^{4}$ compounds of the $4d$ series show rich phase diagrams due to competing spin, charge and orbital degrees of freedom in presence of strong correlations and structural distortions. One such iso-electronic series,…
Density functional calculations are used to study magnetic and electronic properties of the spinel ferrites, ZnFe$_2$O$_4$ and MnFe$_2$O$_4$. Correct magnetic orderings are obtained. ZnFe$_2$O$_4$ is predicted to be a small gap insulator in…
We have analyzed the experimental evidence of charge and orbital ordering in La0.5Sr1.5MnO4 using first principles band structure calculations. Our results suggest the presence of two types of Mn sites in the system. One of the Mn sites…
A detailed study of poly- and single crystalline samples of the normal spinel HgCr2S4 is reported. The structural refinement reveals enhanced values of the atomic displacements suggesting closeness to a structural instability.…
Spin density waves, based on modulated local moments, are usually associated with metallic materials, but have recently been reported in insulators which display coupled magnetic and structural order parameters. We discuss one such example,…
We report on the crystallographic information such as lattice parameters, atomic positions, bond lengths and angles, and local crystalline distortion size and mode of single-crystal YCrO$_3$ compound by a high-resolution synchrotron X-ray…
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations…
We report the static and dynamic magnetic properties of LaSrCrO$_4$, a seemingly canonical spin-3/2 square-lattice antiferromagnet that exhibits frustration between magnetic layers -- owing to their AB stacking -- and offers a rare testbed…
Multicomponent Heusler alloys exhibit various magnetic properties arising from their diverse atomic compositions and crystal structures. Identifying the general physical principles that govern these behaviors is essential for advancing…
A synchrotron x-ray diffraction study of the crystallographic structure of PrO2 in the Jahn-Teller distorted phase is reported. The distortion of the oxygen sublattice, which was previously ambiguous, is shown to be a chiral structure in…
We investigate the Jahn-Teller structural phase transition in LaMnO$_3$ at $T_{JT} \simeq 750$ K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of the site-site correlation…
Magnetoelectric materials are attractive for several applications, including actuators, switches, and magnetic field sensors. Typical mechanisms for achieving a strong magnetoelectric coupling are rooted in transition metal magnetism. In…
Local perturbations of crystal and magnetic structure of $\gamma$-iron near carbon interstitial impurity is investigated by {\it ab initio} electronic structure calculations. It is shown that the carbon impurity creates locally a region of…
We have studied the influence of a magnetic field on the thermodynamic properties of Ca$_{2-x}$Sr$_{x}$RuO$_4$ in the intermediate metallic region with tilt and rotational distortions ($0.2\leq x \leq 0.5$). We find strong and anisotropic…
Two-dimensional (2D) magnetic material CrI3 has aroused extensive attention, because it could provide a new platform for investigating the relations between crystal structures and electronic and magnetic properties. Here, we study crystal…