Related papers: Half-metallic Antiferromagnet BaCrFeAs2
The transition metal coordination compound (pyrimidine)2FeCl2 crystallizes in a chiral lattice, space group I 4_1 2 2 (or I4_3 2 2). Combined magnetization, Mossbauer spectroscopy and powder neutron diffraction studies reveal that it is a…
The puzzling nature of magnetic and lattice phase transitions of iron pnictides is investigated via a first-principles Wannier function analysis of representative parent compound LaOFeAs. A rare ferro-orbital ordering is found to give rise…
Altermagnets are a class of materials with compensated magnetic moments, in which spin sublattices are related by specific symmetries other than inversion or translation. This allows time-reversal symmetry to be broken without a net…
Carrier-induced ferromagnetic semiconductors (FMSs) have been intensively studied for decades as they have novel functionalities that cannot be achieved with conventional metallic materials. These include the ability to control magnetism by…
The compound PrFe$_2$Al$_8$ possesses a three-dimensional network structure resulting from the packing of Al polyhedra centered at the transition metal element Fe and the rare earth Pr. Along the $c$-axis, Fe and Pr form {\em chains} which…
BaMF4 (M=Fe, Co, Ni and Mn) family are typical multiferroic materials, having antiferromagnetism at around liquid nitrogen temperature. In this work, polycrystalline BaFeF4 has been prepared by solid state reaction. The slight deficiency of…
We consider theoretically the possibility of coexisting ferroelectric and metallic altermagnetic order, which has recently been predicted in insulating and semiconducting systems via ab initio calculations. Solving self-consistently a…
We have carried out density-functional theory (DFT) calculations for the chromium pnictide BaCr2P2, which is structurally analogous to BaFe2As2, a parent compound for iron-pnictide superconductors. Evolutionary methods combined with DFT…
Ternary iron arsenide EuFe$_2$As$_2$ with ThCr$_2$Si$_2$-type structure has been studied by magnetic susceptibility, resistivity, thermopower, Hall and specific heat measurements. The compound undergoes two magnetic phase transitions at…
Lattice parameter, bulk modulus, formation energy and magnetism equilibrium structure in all-d transition metals $Ni_2XMn$ (X=Co,Cr,Fe) for Full and Inverse Heusler structure are studied by first-principles calculations. Tetragonal…
A new mechanism of the Verway transition in magnetite (Fe3O4), which has been argued to be a charge ordering transition so far, is proposed. Based on the mean field calculations for the three band model of spinless fermions appropriate for…
The multifunctional materials with prominent properties such as electrical, ferroelectric, magnetic, optical and magneto-optical are of keen interest to several practical implications. In the roadmap of designing such materials, in the…
Some of the high Tc iron pnictides contain magnetic rare-earth elements, raising the question of how the existence and tunability of a d-electron antiferromagnetic order influences the heavy fermion behavior of the f-moments. With CeOFeP…
We find that three nonstoichiometric cubic binary chromium chalcogenides, namely Cr3S4, Cr3Se4, and Cr3Te4, are stable half-metallic ferromagnets with wide half-metallic gaps on the basis of systematic state-of-the-arts first-principles…
The pressure effects on the antiferromagentic orders in iron-based ladder compounds CsFe$_2$Se$_3$ and BaFe$_2$S$_3$ have been studied using neutron diffraction. With identical crystal structure and similar magnetic structures, the two…
Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…
Cementite-type carbides are of interest for magnetocaloric applications owing to their temperature- or pressure-induced magnetic phase transition. Here, using first-principles calculations, we investigate the magnetism and the magnetic…
Half-metals, featuring ideal 100\% spin polarization, are widely regarded as key materials for spintronic and quantum technologies; however, the half-metallic state is intrinsically fragile, as it relies on a delicate balance of exchange…
The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by…
We report the crystal and electronic structures of a non-centrosymmetric quasi-two-dimensional (2D), candidate of topological semimetal AuTe2Br. The Fermi surface of this layered compound consists of 2D-like, topological trivial electron…