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    Wyświetlanie 1-2 z 2
    Tytuł:
    Structural, Chemical Bonding, Electronic and Magnetic Properties of $XY_{3}$ (X = Al, Ga and Y = V, Nb, Cr, Mo) Compounds
    Autorzy:
    Hafeez, R.
    Murtaza, G.
    Khenata, R.
    Wong, Kin
    Naeem, S.
    Khalid, M.
    Alahmed, Z.
    Bin Omran, S.
    Powiązania:
    https://bibliotekanauki.pl/articles/1398966.pdf
    Data publikacji:
    2015-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.15.Ap
    71.20.-b
    Opis:
    The metallic behavior of the band gap of intermetallic compounds has large applications in superconductivity, nickel-metal hydrides batteries, semiconductors, and heating materials. The presence of transition elements makes them more attractive for magnetic applications. In this work we studied the structural, electronic, chemical bonding, and magnetic properties of binary intermetallic compounds $XY_3$ (X = Al, Ga and Y = V, Nb, Cr, Mo). These compounds were investigated by using full potential linearized augmented plane wave plus local orbitals method. The exchange correlation potential of generalized gradient is used. Our calculated lattice constants are in good agreement with experimental values. The band structures of these compounds are purely overlapping across the Fermi level. The bonding is mainly covalent in these compounds. The density of states of the compounds shows that the major contribution arises from d-states of anions. The investigation carried out shows that the most of these compounds have ferromagnetic nature, while few are diamagnetic. On the basis of this study it is expected that these compounds can be used as a best moulds for future study on similar compounds.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 3; 770-779
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Ab Initio Study of the Mechanical, Thermal and Optoelectronic Properties of the Cubic CsBaF₃
    Autorzy:
    Harmel, M.
    Khachai, H.
    Haddou, A.
    Khenata, R.
    Murtaza, G.
    Abbar, B.
    Bin Omran, S.
    Khalfa, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/1402310.pdf
    Data publikacji:
    2015-07
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    62.20.de
    65.40.Ba
    65.40.De
    Opis:
    We have investigated the structural, elastic, electronic, optical and thermal properties of CsBaF₃ perovskite using the full-potential linearized augmented plane wave method within the generalized gradient approximation and the local density approximation. Moreover, the modified Becke-Johnson potential (TB-mBJ) was also applied to improve the electronic band structure calculations. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared with the available theoretical data. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young's modulus and Poisson's ratio are obtained for the first time. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density. The contribution of the different bands was analyzed from the total and partial density of states curves. The different interband transitions have been determined from the imaginary part of the dielectric function. The thermal effect on the volume, bulk modulus, heat capacities $C_V$ and the Debye temperature was predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account.
    Źródło:
    Acta Physica Polonica A; 2015, 128, 1; 34-42
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-2 z 2

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