相关论文: Mixed structural face-centered cubic and body-cent…

We here show by first principles theory that it is possible to achieve a structural and magnetic phase transition in common steel alloys like Fe$_{85}$Cr$_{15}$, by alloying with Ni or Mn. The predicted phase transition is from the…

The first-principles calculations of the electronic structures and the interband optical conductivity (OC) spectra have been performed for the stoichiometric Fe$_{2}$MnGa alloy with L2$_{1}$ and L1$_{2}$ types of atomic ordering. The…

By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…

MSr2Y1.5Ce0.5Cu2Oz (M-1222) compounds, with M = Fe and Co, have been synthesized through a solid-state reaction route. Both compounds crystallize in a tetragonal structure (space group I4/mmm). A Rietveld structural refinement of…

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 investigate grain boundaries (GBs) in the cubic inverse Heusler phase Fe$_2$CoGa by means of first principles calculations based on density functional theory. Besides the energetic stability, the analysis focuses on the magnetic…

Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…

Using first-principles calculations based on density functional theory, we probe the electronic and magnetic properties of X$_{2}$PtGa (X being Cr, Mn, Fe, Co) Heusler alloys. Our calculations predict that all these systems possess inverse…

The crystal structures, martensitic structural transitions and magnetic properties of MnCo1-xFexSi (0 <= x <= 0.50) alloys were studied by differential scanning calorimetry (DSC), x-ray powder diffraction (XRD) and magnetic measurements. In…

The structure, magnetism, magnetic compensation behavior, exchange interaction and electronic structures of Co50-xMn25Ga25+x and Co50-xMn25+xGa25 (x=0-25) alloys have been systematically investigated by both experiments and first-principles…

The physical properties of Fe2CoAl (FCA) Heusler alloy are systematically investigated using the first-principles calculations within generalized gradient approximation (GGA) and GGA+U. The influence of atomic ordering with respect to the…

We present a detailed study of structural, magnetic and thermodynamic properties of a series of Heusler alloys Fe2-xMnxCrAl (x=0, 0.25, 0.5, 0.75 and 1). Structural investigation of this series is carried out using high resolution…

The crystal structure and magnetoresponsive properties of Fe-doped MnCoGe alloys have been investigated using x-ray diffraction (XRD) and magnetic measurements. By alloying the Fe-containing isostructure compounds into MnCoGe, a…

We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a…

Polycrystalline Ni2.18Mn0.82Ga Heusler alloys with a coupled magnetostructural transition are studied by differential scanning calorimetry, magnetic and resistivity measurements. Coupling of the magnetic and structural subsystems results in…

We expand our study on cubic BiFeO$_3$ alloys presented in [K. Koumpouras and I. Galanakis, \textit{J. Magn. Magn. Mater} 323, 2328 (2011)] to include also the BiMnO$_3$ and Bi$_2$MnFeO$_6$ alloys. For the latter we considered three…

We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…

Binary compound FeGe hosts multiple structures, from cubic and hexagonal to monoclinic. Compared to the well-known skyrmion lattice in the cubic phase and the antiferromagnetic charge-density wave in the hexagonal phase, the monoclinic FeGe…

We present theoretical study of relative stability as well as of the magnetic and electronic properties of AgF2 and CuF2, in two related structural forms: orthorhombic (ambient pressure form of AgF2) and monoclinic (ambient pressure form of…

Using electronic structure calculations based on density functional theory, we predict and study the structural, mechanical, electronic, magnetic and transport properties of a new full Heusler chalcogenide, namely, Fe$_2$CrTe, both in bulk…