Autor: |
Komelj, Matej, Krakauer, Henry |
Rok vydání: |
2015 |
Předmět: |
|
Zdroj: |
Phys. Rev. B 92, 205125 (2015) |
Druh dokumentu: |
Working Paper |
DOI: |
10.1103/PhysRevB.92.205125 |
Popis: |
We investigate the ${\rm H_3S}$ phase of sulphur hydride under high pressure $\simeq$ 200 GPa by means of {\it ab-initio} calculations within the framework of the density-functional theory (DFT) with the PBE0 hybrid exchange-correlation ($E_{\rm xc}$) approximation. The choice of $E_{\rm xc}$ has the largest effect on the calculated electron-phonon coupling (EPC) matrix elements; the high pressure equation of state and phonon frequencies are only slightly modified. Mode-dependent EPC correction factors are determined from PBE0 using a frozen-phonon supercell approach, while standard density-functional perturbation theory is used to determine the EPC with PBE generalized-gradient approximation $E_{\rm xc}$. Our principle finding is that the calculated PBE0 $T_c$ is enhanced by 25\% compared to PBE. This is similar in magnitude, but in opposite direction, to the proposed suppression of $T_c$ by anharmonic effects [Errea {\em et al., Phys. Rev. Lett.} {\bf 114}, 157004 (2015)]. Our calculations demonstrate the importance of considering exchange-correlation approximations for calculations of superconducting properties for this class of materials. |
Databáze: |
arXiv |
Externí odkaz: |
|