Related papers: Multifunctional Antiperovskites driven by Strong M…
Using density functional calculations we explore the properties of as-yet-unsynthesized $3d - 5d$ ordered double perovskites ($A_2BB'$O$_6$) with highly polarizable Bi$^{3+}$ ions on the $A$ site. We find that the Bi$_2$NiReO$_6$ and…
Our high-throughput computational screening of the Materials Project database has identified 140 candidate materials exhibiting antiferromagnetic behavior in the $Pnma$ space group. Through systematic density functional theory calculations…
Magnetic anisotropy phenomena in bimetallic antiferromagnets Mn$_2$Au and MnIr are studied by first-principles density functional theory calculations. We find strong and lattice-parameter dependent magnetic anisotropies of the ground state…
Antiferromagnetic antiperovskites, where magnetically active 3$d$ metal cations are placed in the octahedral corners of a perovskite structure, are in the spotlight due to their intertwined magnetic structure and topological properties.…
Based on first-principles calculations, we investigated the topological transport properties of Mn$_3$GaN with coplanar noncollinear magnetic structures. The intrinsic anomalous Hall conductivity (IAHC) displays a significant dependence…
The strong exchange interaction between 3$d$-4$f$ magnetic sublattice in rare-earth perovskites introduces a variety of complex magnetic states hosting fascinating electronic ground states with exotic properties. Especially when it comes to…
Metals with large positive magnetoresistance are rare. We demonstrate that antiferromagnetic metallic states, as have been predicted for the double perovskites, are excellent candidates for huge positive magnetoresistance. An applied field…
Antiferromagnetic antiperovskites, of the form Mn$_3B$N ($B$ = Ni, Cu, Zn, Sn, Ir, and Pt), have shown an outstanding behavior in which, giant negative thermal expansion and chiral magnetic structures are intertwined. As such, aiming to…
We use first-principles density functional theory-based calculations to investigate structural instabilities in the high symmetry cubic perovskite structure of rare-earth (R $=$ La, Y, Lu) and Bi-based biferroic chromites, focusing on…
A first principles study is conducted to explore the changes in the magnetic structure of Mn\textsubscript{3}GaN under anisotropic biaxial strain. Mn\textsubscript{3}GaN is an antiperovskite with a structure similar to that of an ideal…
Multiferroics where at least two primary ferroic orders are present and coupled in a single system constitute an important class of materials. They attracted special consideration as they present both intriguing fundamental physics problems…
The 6H-perovskites Ba$_3$RRu$_2$O$_9$ (R = rare earth element) demonstrate the magnetodielectric (MD) coupling as a manifestation of $4d - 4f$ magnetic interactions. Here, we have reported a detailed study of the structural, magnetic, heat…
Multiferroicity and magnetodielectric coupling in metal-organic-frameworks (MOFs) is rare and so far restricted mainly to formate-based systems with perovskite structure. In the course of this work we designed a tetragonal framework…
We report a phenomenological magneto-structural model based on competing free-energy terms that couple either polar or chiral distortions in cubic quadruple perovskites, depending on the global direction of magnetic moments. The model…
We studied structural and magnetic properties of a series of insulating double perovskite compounds, La$_{2-x}$Sr$_{x}$CuRuO$_{6}$ (0 $\le$ x $\le$ 1), representing doping via \textit{A}-site substitution. The end members…
Magnetic antiperovskites, holding chiral noncollinear antiferromagnetic ordering, have shown remarkable properties that cover from negative thermal expansion to anomalous Hall effect. Nevertheless, details on the electronic structure…
Two perovskite-derived materials, CaCu3Mn4O12 and CaCu3Ti4O12, have drawn much recent interest due to their magnetoresistive, dielectric, and magnetoelectronic characteristics. Here we present initial theoretical insights into each of these…
Hybrid organic-inorganic perovskites are famous for the diversity of their chemical compositions, phases and phase transitions, and associated physical properties. We use a combination of experimental and computational techniques to reveal…
The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural…
The structural, electronic and magnetic properties of anti-site disordered Sm$ _{2} $NiMnO$ _{6} $ double perovskite has been studied. RE$_{2}$NiMnO$_{6}$ (RE: rare-earth) ordered double perovskite is commonly believed to show two distinct…