| Autor: |
Arif Khalil, R. M., Ahmad, Javed, Rana, Anwar Manzoor, Bukhari, Syed Hamad, Tufiq Jamil, M., Tehreem, Tuba, Nissar, Umair |
| Předmět: |
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| Zdroj: |
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics; 5/10/2018, Vol. 32 Issue 12, p-1, 8p, 1 Color Photograph, 1 Chart, 3 Graphs |
| Abstrakt: |
In this investigation, structural, dynamical and thermal properties of black and blue phosphorene (P) are presented through the first principles calculations based on the density functional theory (DFT). These DFT calculations depict that due to the approximately same values of ground state energy at zero Kelvin and Helmholtz free energy at room-temperature, it is expected that both structures can coexist at transition temperature. Lattice dynamics of both phases were investigated by using the finite displacement supercell approach. It is noticed on the basis of harmonic approximation thermodynamic calculations that the blue phase is thermodynamically more stable than the black phase above 155 K. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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