相关论文: Ferrimagnetism in the double perovskite Ca2FeOsO6:…
Oxide double perovskites wherein octahedra formed by both 3d elements and sp-based heavy elements give rise to unconventional magnetic ordering and correlated quantum phenomena crucial for futuristic applications. Here, by carrying out…
We present a novel multiferroic double perovskite compound, CaZnFeOsO$_6$ (CZFOO), exhibiting combined ferroelectric and ferrimagnetic properties. Through ab initio density functional theory calculations, we predict CZFOO as a unique…
The field of double perovskites is now advancing to three magnetic elements on the A, B and B$'$ sites. A series of iridium-based double perovskite compounds, $Ln_2$CoIrO$_6$ ($Ln$ = Eu, Tb, Ho) with three magnetic elements were synthesized…
We propose experimental verification and theoretical explanation of magnetic anomalies in the complex Fe-contained double perovskite multiferroics like PbFe$_{1/2}$Nb$_{1/2}$O$_3$. The theoretical part is based on our model of coexistence…
The search for room-temperature magnetocaloric materials for refrigeration has led to investigations of double perovskites. In particular, a puzzle has appeared in the La$_2$MnNiO$_6$, La$_2$MnCoO$_6$ and La$_2$MnFeO$_6$ family of…
Recently, the perovskite BiCoO$_3$ has been shown experimentally to be isostructural with PbTiO$_3$, while simultaneously the $d^6$ Co$^{3+}$ ion has a high spin ground state with $C$-type antiferromagnetic ordering. Using hybrid density…
Ferromagnetism in Cr-based double perovskites is analyzed using effective model as well as simulation approach. Starting from a microscopic model proposed recently for this class of double perovskites, an effective spin-only model is…
The subtle interplay between spin-orbit coupling, exchange interactions, and cation ordering can lead to exotic magnetic states in transition-metal ions. We report a comprehensive study of the Re-based (5$d^1$) ordered double perovskite…
The magnetic phase diagram of the perovskite-type Ti oxides as a function of the GdFeO3-type distortion is examined by using the Hartree-Fock analysis of a multiband d-p Hamiltonian from a viewpoint of competitions of the spin-orbit…
Re-based double perovskites (DPs) exhibit a complex interplay of structural and metal-insulator transitions. Here we systematically study the ground state electronic and structural properties for a family of Re-based DPs $A_2B$ReO$_6$…
It is argued that the formation of the non-magnetic state of FeS in external pressures above 6.5 GPa is in agreement with the prediction of the quantum atomistic solid-state theory, an extension of the crystal-field theory with the…
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…
The discovery of FeO$_{2}$ containing more oxygen than hematite (Fe$_{2}$O$_{3}$) that was previously believed to be the most oxygen rich iron compounds, has important implications on the study of the deep lower mantle compositions.…
The Half-Metallic Ferromagnetic behavior of some double perovskites attracts much interest. In this work, we studied the magnetic behavior of the double perovskite Pb2FeReO6. The magnetic atoms are Fe and Re and have the spins S=5/2 and…
In a cubic environment, the ground state of spin-orbit coupled $5d^2$ ions is a non-Kramers $E_g$ doublet, which hosts quadrupole and octupole moments. A series of $5d^2$ osmium double perovskites Ba$_2M$OsO$_6$ (M = Mg, Ca, Zn, Cd) have…
The nearly well-ordered double perovskite La$_2$CrFeO$_6$ has been synthesized recently. Contrary to previous theoretical predictions, but in agreement with experimental observations, our first principle calculations indicate an insulating…
Cobaltates have rich spin-states and diverse properties. Using spin-state pictures and firstprinciples calculations, here we study the electronic structure and magnetism of the mixed-valent double perovskite YBaCo2O6. We find that YBaCo2O6…
We investigate the electronic and magnetic properties of the newly synthesized double perovskites Y$_{2}$NiIrO$_{6}$ and La$_{2}$NiIrO$_{6}$, using density functional calculations, crystal field theory, superexchange pictures, and Monte…
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…
Based on the theoretical exploration of electronic structures, we propose that the ordered double perovskites LaAVRuO$_6$ and LaVO$_3$/ARuO$_3$ (001) superlattice (A = Ca, Sr and Ba) are strong candidates for half-metallic (HM)…