Autor: Parlinski, K. - Katalog OPAC zbiorów

Skocz do pozycji: 1.

Tytuł:: Ab Initio Lattice Dynamics of MgB$\text{}_{2}$
Autorzy:: Parlinski, K.
Powiązania:: https://bibliotekanauki.pl/articles/2028971.pdf
Data publikacji:: 2001-11
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 63.20.-e
74.20.-z
Opis:: Using the density functional theory, the phonon dispersion relations, the phonon density of states, mean square displacements, and thermodynamic functions of superconducting MgB$\text{}_{2}$ crystals have been calculated. The modes of graphite-like boron network belong to optic phonon branches, which are rather independent of the Mg vibrations.
Źródło:: Acta Physica Polonica A; 2001, 100, 5; 767-772
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

Skocz do pozycji: 2.

Tytuł:: Ab initio Calculation of Quasi-Equilibrium Microcracks in Cubic Boron Nitride
Autorzy:: Góra, D.
Parlinski, K.
Powiązania:: https://bibliotekanauki.pl/articles/2035553.pdf
Data publikacji:: 2002-09
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 71.15.Mb
75.50.Ee
62.20.Mk
Opis:: A crack in cubic boron nitride crystal was simulated within the ab initio density-functional theory. The lattice constant, critical stress intensity factor K$\text{}_{c}$, which describes crack creation stress, and fracture surface energy Γ were calculated from the elongated 2×6×1 supercell and these quantities agree quite well with the experimental data. We conclude that density-functional theory can be used to estimate crack's material constants.
Źródło:: Acta Physica Polonica A; 2002, 102, 3; 437-442
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

Skocz do pozycji: 3.

Tytuł:: Ab initio Calculations of Phonon Dispersion Relations in Aluminium
Autorzy:: Scharoch, P.
Parliński, K.
Kiejna, A.
Powiązania:: https://bibliotekanauki.pl/articles/2012957.pdf
Data publikacji:: 2000-02
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 63.20.-e
71.15.Nc
Opis:: A direct method and ab initio force constants were used to calculate phonon dispersion curves and phonon density in Al. The force constants were determined from the Hellmann-Feynman forces induced by the displacement of an atom in the 2×2×2 fcc crystallographic supercell. This size of the supercell gives exact phonon frequencies at Γ, X, L, W points of the Brillouin zone. The calculated phonon dispersion curves are in good agreement with the experimental data.
Źródło:: Acta Physica Polonica A; 2000, 97, 2; 349-354
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

Skocz do pozycji: 4.

Tytuł:: Comparative Study of the Electronic Structures of $Fe_3O_4$ and $Fe_2SiO_4$
Autorzy:: Piekarz, P.
Oleś, A.
Parlinski, K.
Powiązania:: https://bibliotekanauki.pl/articles/1536886.pdf
Data publikacji:: 2010-08
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 71.27.+a
71.30.+h
71.38.-k
Opis:: The electronic properties of two spinels $Fe_3O_4$ and $Fe_2SiO_4$ are studied by the density functional theory. The local Coulomb repulsion U and the Hund exchange J between the 3d electrons on iron are included. For U = 0, both spinels are half-metals, with the minority $t_{2g}$ states at the Fermi level. Magnetite remains a metal in a cubic phase even at large values of U. The metal-insulator transition is induced by the $X_3$ phonon, which lowers the total energy and stabilizes the charge-orbital ordering. $Fe_2SiO_4$ transforms to a Mott insulating state for U > 2 eV with a gap $Δ_g$ ~ U. The antiferromagnetic interactions induce the tetragonal distortion, which releases the geometrical frustration and stabilizes the long-range order. The differences of electronic structures in the high-symmetry cubic phases and the distorted low-symmetry phases of both spinels are discussed.
Źródło:: Acta Physica Polonica A; 2010, 118, 2; 307-312
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

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