Related papers: Spin Density Functional Based Search for Half-Meta…
Magnetic topological quantum materials have attracted great attention due to their exotic topological quantum physics induced by the interplay among crystalology, magnetism, and topology, which is of profound importance to fundamental…
We present the self-interaction corrected local spin density (SIC-LSD) electronic structure and total energy calculations, leading also to valencies of the ground state configurations, for the half-metallic double perovskites such as…
Magnetic properties of a quasi one-dimensional magnet CuV_2O_6 have been studied by means of susceptibility measurement, NMR and powder neutron diffraction. Cu^{2+} spins (S=1/2) order antiferromagnetically below 22.6 K, and the saturation…
Intrinsic antiferromagnetism in van der Waals (vdW) monolayer (ML) crystals enriches the understanding regarding two-dimensional (2D) magnetic orders and holds special virtues over ferromagnetism in spintronic applications. However, the…
Spintronics is expected as the next-generation technology based on the novel notch of spin degree of freedom of electrons. Half metals, a class of materials which behave as a metal in one spin direction and an insulator in the opposite spin…
In this work we study the interplay between the crystal structure and magnetism of the pyroarsenate \alpha-Cu_2As_2O_7 by means of magnetization, heat capacity, electron spin resonance and nuclear magnetic resonance measurements as well as…
The experimental studies of the paramagnetic-antiferromagnetic phase transition through M\"{o}ssbauer spectroscopy and measurements of temperature and field dependencies of magnetic susceptibility in the layered Cu$_{0.15}$Fe$_{0.85}$PS$_3$…
Using a combination of first-principles density functional theory (DFT) calculations and exact diagonalization studies of a first-principles derived model, we carry out a microscopic analysis of the magnetic properties of the half-metallic…
Antiferromagnetic materials have a vanishingly small net magnetization, which generates weak dipolar fields and makes them robust against external magnetic perturbation and rapid magnetization dynamics, as dictated by the geometric mean of…
We present results from ab initio calculations based on density functional theory for bismuth-based double perovskite Bi2MnTiO6. Using total energy calculation with stress and force minimization we have predicted the equilibrium crystal…
We investigate the antiferromagnetic insulating state of the recently discovered double perovskites Sr$_2$XOsO$_6$ (X$=$Sc, Mg) by using ab-initio calculations (based on Density Functional Theory and Dynamical Mean-Field Theory) to…
We screen 4784 stable monolayers from the Computational 2D Materials Database (C2DB) and identify 57 ferromagnetic (FM) and 67 antiferromagnetic (AFM) compounds that should exhibit linear magnetoelectric (ME) effects. Using density…
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…
Antiferromagnetic (AFM) spintronics offers a pathway toward electrically controllable spin-based devices beyond ferromagnets. Here, we identify wurtzite MnX (X = S, Se, Te) as a family of multiferroic materials hosting competing AFM phases,…
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…
Antiferromagnetic materials have great potential for spintronic applications at terahertz (THz) frequencies. However, in contrast to ferromagnets, experimental studies of antiferromagnets are often challenging due to a lack of…
The ferromagnetic semiconductor Ba2NiOsO6 (Tmag ~100 K) was synthesized at 6 GPa and 1500 {\deg}C. It crystallizes into a double perovskite structure [Fm-3m; a = 8.0428(1) {\AA}], where the Ni2+ and Os6+ ions are perfectly ordered at the…
Commencing from the centrosymmetric MnRMnSbO$_6$ compound, we explore the realm of magnetic polar double-double perovskite oxides characterized by significant ferroelectric polarization. Employing symmetry operations, first-principles…
We study the electronic states of the magnetically ordered Mn3Pt alloy within the density functional theory. Mn3Pt has been believed that one third of Mn atoms have no magnetic moment in an antiferromagnetic phase (so-called the F-phase)…
We employ electron paramagnetic resonance (EPR) of the spin probe Mn2+ to study the paraelectric ferroelectric transition in DMAMnF and Mn2 doped DMZnF, which are considered to be model metal organic frameworks (MOF) with a Pb free…