Ab initio core-level shifts in metallic alloys

Дата и время публикации : 1996-10-16T12:53:43Z

Авторы публикации и институты :
Vincenzo Fiorentini
Michael Methfessel
Sabrina Oppo

Ссылка на журнал-издание: MRS Proceedings 408, 495 (1996)
Коментарии к cтатье: 7 pages (mrs/epsf styles included), 2 ps figures
Первичная категория: cond-mat.mtrl-sci

Все категории : cond-mat.mtrl-sci

Краткий обзор статьи: Core-level shifts and core-hole screening effects in alloy formation are studied “ab initio” by constrained-density-functional total-energy calculations. For our case study, the ordered intermetallic alloy MgAu, final-state effects are essential to account for the experimental Mg 1s shift, while they are negligible for Au 4f. We explain the differences in the screening by analyzing the calculated charge density response to the core hole perturbation.

Category: Physics