相关论文: Stability and magnetism of FeN high-pressure phase…
We report the discovery of a new allotrope of iron by first principles calculations. This phase has $Pmn2_1$ symmetry, a six-atom unit cell (hence the name Fe$_6$), and the highest magnetization density (M$_s$) among all known crystalline…
We investigate the binary phase diagram of helium and iron using first-principles calculations. We find that helium, which is a noble gas and inert at ambient conditions, forms stable crystalline compounds with iron at terapascal pressures.…
The magnetic structure and phase diagram of the layered ferromagnetic compound Fe$_3$GeTe$_2$ has been investigated by a combination of synthesis, x-ray and neutron diffraction, high resolution microscopy, and magnetization measurements.…
The article addresses the possibility of alloy elements in MnBi which may modify the thermodynamic stability of the NiAs-type structure without significantly degrading the magnetic properties. The addition of small amounts of Rh and Mn…
Transition-metal nitrides in {\eta}-carbide type structures exhibit unusual bonding motifs and proximity to magnetic instabilities. Yet they remain unexplored in thin-film form due to the difficulty of stabilizing nitrogen-poor ternaries…
Ab-initio results for structural and electronic properties of NaCl-type FeN are presented in a framework of plane-wave and ultrasoft pseudopotentials. Competition among different magnetic ordering is examined. We find the ferromagnetic…
Nitriding introduces nitrides into the surface of steels, significantly enhancing the surface me-chanical properties. By combining the variable composition evolutionary algorithm and first-principles calculations based on density functional…
We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core…
We investigate the structural and magnetic properties of Mn$_{2}$FeGa for different phases(cubic, hexagonal and tetragonal) reported experimentally using density functional theory. The relative structural stabilities, and the possible phase…
We investigated the evolution of ferromagnetism in layered Fe$_3$GeTe$_2$ flakes under different pressures and temperatures using in situ magnetic circular dichroism (MCD) spectroscopy. We found that the rectangle shape of hysteretic loop…
The magnetic and structural properties of MnAs are studied with ab initio methods, and by mapping total energies onto a Heisenberg model. The stability of the different phases is found to depend mainly on the volume and on the amount of…
We have investigated the detailed magnetic structure of a Fe-doped MnNiGe alloy of nominal composition MnNi$_{0.75}$Fe$_{0.25}$Ge by ambient and high pressure (6 kbar) neutron powder diffraction study. The alloy undergoes a martensitic…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
We report high-pressure $^{77}$Se NMR studies on FeSe single crystals that reveal a prominent inhomogeneous NMR linewidth broadening upon cooling, with the magnetic field applied along the tetragonal [110] direction. The data indicate the…
Unlike the ferropnictide superconductors, which crystallize in a tetragonal crystal structure, binary FeAs forms in an orthorhombic crystal structure, where the local atomic environment resembles a highly distorted variant of the FeAs4…
In this work, we studied phase formation, structural and magnetic properties of iron-nitride (Fe-N) thin films deposited using high power impulse magnetron sputtering (HiPIMS) and direct current magnetron sputtering (dc-MS). The nitrogen…
We investigate the pressure-induced evolution of crystal structure and magnetism in the kagome ferromagnet Fe$_3$Sn$_2$ by combining X-ray diffraction, X-ray Emission Spectroscopy, X-ray Magnetic Circular Dichroism, and spin-polarized…
Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this…
The high-pressure phases of FeO and MnO were studied by the first principles calculations. The present theoretical study predicts that the high-pressure phase of MnO is a metallic normal B8 structure (nB8), while that of FeO should take the…
We investigate the pressure phase diagram of FeTe, predicting structural and magnetic properties in the normal state at zero temperature within density functional theory (DFT). We carefully examined several possible different crystal…