Autor: Ji, X. - Katalog OPAC zbiorów

Skocz do pozycji: 1.

Tytuł:: Elastic and Thermodynamic Properties of Anti-Perovskite Type Superconductor $MCNi_3$ (M = Zn, Cd)
Autorzy:: Duan, M.
Tan, J.
Ji, G.
Chen, X.
Zhu, J.
Powiązania:: https://bibliotekanauki.pl/articles/1535766.pdf
Data publikacji:: 2010-10
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 71.15.Mb
62.20.D-
91.60.Gf
Opis:: The elastic and thermodynamic properties of the anti-perovskite superconductor $ZnCNi_3$ and $CdCNi_3$ are investigated by first-principles calculations. With the local density approximation as well as the generalized gradient approximation for exchange and correlation, the ground state properties and equation of state are obtained, which agree well with other theoretical calculations and experiments. Furthermore, by the elastic stability criteria, we predict that $ZnCNi_3$ and $CdCNi_3$ are not stable above 98.1 GPa and 196.5 GPa, respectively. The dependences of the heat capacity, thermal expansion coefficient, the Grüneisen parameter and bulk modulus ($B_{T}$ and $B_{S}$) on pressure and temperature for $ZnCNi_3$ and $CdCNi_3$ are also obtained successfully.
Źródło:: Acta Physica Polonica A; 2010, 118, 4; 652-658
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

Skocz do pozycji: 2.

Tytuł:: Thermodynamic and Electronic Properties of $OsB_2$ from First-Principles Calculations
Autorzy:: Cheng, Y.
Yang, J.
Wang, Y.
Ji, G.
Chen, X.
Powiązania:: https://bibliotekanauki.pl/articles/1365243.pdf
Data publikacji:: 2014-05
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 71.15.Mb
61.50.Ks
67.25.de
71.20.-b
Opis:: The pressure induced phase transitions of $OsB_2$ from the orthorhombic structure (Orth) to the hexagonal structure (Hex) is investigated by using ab initio plane-wave pseudopotential density functional theory, together with quasi-harmonic Debye model. We find that the pressure-induced phase transition occurs at 2.8 GPa and 12.5 GPa by local density approximation and general gradient approximation, respectively. It is predicted that $OsB_2$ has no phase transition temperature from the Orth structure to the Hex structure. Moreover, the dependences of the relative volume V/$V_0$ on the pressure, thermal expansion coefficient α on the pressure and temperature are also successfully obtained. The electronic properties including energy band, total and partial density of states and electron density difference for two structures are also analyzed. The Mulliken charges and Bond populations for both Orth and Hex structures are also obtained.
Źródło:: Acta Physica Polonica A; 2014, 125, 5; 1186-1190
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

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