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Generalized pseudopotential theory of d‐ band metals
Author(s) -
Moriarty John A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560240859
Subject(s) - pseudopotential , formalism (music) , density functional theory , electronic band structure , condensed matter physics , metal , physics , materials science , chemistry , quantum mechanics , art , musical , visual arts , metallurgy
The generalized pseudopotential theory (GPT) of metals is reviewed with emphasis on recent developments. This theory, which attempts to rigorously extend to d ‐band metals the spirit of conventional simple‐metal pseudopotential perturbation theory, has now been optimized and fully integrated with the Kohn‐Sham local‐density‐functional formalism, allowing for systematic first‐principles calculations. Recent work on the problems of cohesion, lattice dynamics, structural phase stability, pressure‐ and temperature‐induced phase transitions, and melting is discussed.