electronic structure calculations
Recently Published Documents

Abstract Material design of promising rare-earth free permanent magnet requires tailoring and controlling the intrinsic magnetic properties namely large saturation magnetization μ 0 M s, giant uniaxial magnetic anisotropy K u, and high Curie temperature T C. Based on first-principles electronic structure calculations, we present a detailed analysis for the intrinsic magnetic properties of Co x Fe1−x Ni and Co x Fe1−x NiN0.25 ordered structures. We predict an enhanced structural stability with improved K u ranging from 1.53–2.29 MJ m−3 for Co x Fe1−x NiN0.25 ordered structures, with the exception of CoNiN0.25 having planar anisotropy. Detailed analysis of the predicted large K u, based on perturbation theory and electronic structure calculations, is attributed to the cumulative effect of contribution from the increased tetragonal distortion and induced orbital distortion from the simultaneous Co substitution and interstitial N-doping. By tailoring the K u, we may create efficient and affordable PMs, bridging the gap between commonly used ferrite and high-performance Nd–Fe–B magnets.

Abstract The equiatomic metal-rich phosphide NbCrP shows a structural phase transition around 125 K. The structures of the high- and low-temperature modifications were refined from single crystal X-ray diffractometer data of an un-twinned crystal: TiNiSi type, Pnma, a = 619.80(2), b = 353.74(4), c = 735.24(6) pm, wR = 0.0706, 288 F 2 values, 20 variables at 240 K and P121/c1, a = 630.59(3), b = 739.64(4), c = 933.09(5) pm, β = 132.491(6)°, wR = 0.0531, 1007 F 2 values, 57 variables at 90 K. The structural phase transition is of a classical Peierls type. The equidistant chromium chain in HT-NbCrP (353.7 pm Cr–Cr) splits pairwise into shorter (315.2 pm) and longer (373.2 pm) Cr–Cr distances. This goes along with a strengthening of Cr–P bonding. The superstructure formation is discussed on the basis of a group–subgroup scheme. Electronic structure calculations show a lifting of band degeneracy. Protection of the non-symmorphic symmetry of space group Pnma is crucial for the phase transition. The estimated charge modulation is consistent with the interpretation as Peierls transition.

We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW [Li6Si5]∞1, combined with Y-shaped Si4 structures. Interestingly, this NW could be assembled from the stacking of the Li6Si5 aromatic cluster. The [Li6Si5]∞1@CNT nanocomposite has been investigated with density functional theory (DFT), including molecular dynamics simulations and electronic structure calculations. We found that van der Waals interaction between Li’s and CNT’s walls is relevant for stabilizing this hybrid nanocomposite. This work suggests that nanostructured confinement (within CNTs) may be an alternative to stabilize this free NW, cleaning its properties regarding Li12Si9 solid phase, i.e., metallic character, concerning the perturbation provided by their environment in the Li12Si7 compound.

Abstract Ti3Sb and Ti3Ir adopt the A15 (Cr3Si type) structure and are reported to incorporate hydrogen atoms to an extent, respectively, of Ti3SbH∼3 and Ti3IrH3.8. First-principles electronic structure calculations were performed to identify factors contributing to the difference in maximum hydrogen composition for these two intermetallic compounds. Relative energies and changes in energy densities of states and crystal orbital Hamilton populations upon H insertion in the intermetallic compounds were examined. In both compounds, hydrogen atoms are attracted to [Ti4] tetrahedral interstitial sites over any others. The natures of metal-hydrogen and metalloid-hydrogen bonding and the effects of hydrogen insertion on metal-metal and metal-metalloid bonding have an influence on the maximum hydrogen contents for Ti3Sb and Ti3Ir.