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Wyszukujesz frazę "65.40.Ba" wg kryterium: Temat


Wyświetlanie 1-2 z 2
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
Tytuł:
Ab Initio Studies on Structural, Elastic, Thermodynamic and Electronic Properties of FeCrAs under Pressures
Autorzy:
He, De-Chun
Peng, Yong
He, Yong-Wei
Powiązania:
https://bibliotekanauki.pl/articles/1400506.pdf
Data publikacji:
2015-06
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
62.20.de
65.40.Ba
65.40.De
72.15.-v
Opis:
The structural, elastic, thermodynamic and electronic properties of nonmetallic metal FeCrAs are studied within density function perturbation theory. The thermodynamic properties of FeCrAs were deduced based on phonon frequencies within the framework of the quasiharmonic approximation. The calculated elastic modulus under various pressures indicates that FeCrAs is mechanically stable under pressure. The pressure-dependence of bulk and shear modulus, transverse and longitudinal sound velocities V (i.e. $V_{S}$ and $V_{L}$), elastic Debye temperature $\Theta_{E}$ of FeCrAs have also been investigated. The calculated values of B/G indicate that FeCrAs presents high ductility under pressure. However, it is interesting that the value of B/G reaches a maximum under 40 GPa and almost remains unchanged when the pressure is above 70 GPa. The calculations show that the heat capacity $C_{V}$ of this material is close to the Dulong-Petit limit 3R (about 224.61 J $mol^{-1} K^{-1}$) at high temperature regime. The analysis of electronic properties find that as the pressure increases, the absolute value of charge for As and Fe atom increases while Cr remains nearly a constant, indicating that the mechanic properties of FeCrAs under pressure should be mostly attributed to the interaction between Fe and As atoms.
Źródło:
Acta Physica Polonica A; 2015, 127, 6; 1637-1644
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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