Publication Date:
2018-12-18
Description:
Author(s): Aleksandr V. Terentjev, Lucian A. Constantin, and J. M. Pitarke We study the compatibility between the PBEsol exchange-correlation energy functional of Phys. Rev. Lett. 100 , 136406 (2008) and the rVV10 van der Waals nonlocal correlation functional of Phys. Rev. B 87 , 041108 (2013) . By applying a density-gradient dependence in the expression of rVV10, we develop ... [Phys. Rev. B 98, 214108] Published Mon Dec 17, 2018
Keywords:
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
Permalink