TY - JOUR
T1 - Theory of charge transfer at surfaces and interfaces
AU - Freeman, A. J.
AU - Fu, C. L.
AU - Wimmer, E.
N1 - Funding Information:
Work at Northwestern University was supported by the National Science Foundation (Grant No. DMR85-18607) and the Office of Naval Research, (Grant No. N0014-81-K-0438).
PY - 1987/6/2
Y1 - 1987/6/2
N2 - Surfaces and interfaces are important for both science and technology. Stimulated and challenged by sophisticated experimental techniques applied to their study on well prepared and characterized materials, theory - especially local density electronic structure theory - has responded in what may be called a dramatic fashion. This paper describes some aspects of the present state of self-consistent all-electron local density theory for treating surfaces, interfaces and overlayers. Following a review of the methodology, results of detailed calculations on representative specific systems are presented which illustrate the important role of charge transfer; the understanding acquired from these studies will be described and discussed.
AB - Surfaces and interfaces are important for both science and technology. Stimulated and challenged by sophisticated experimental techniques applied to their study on well prepared and characterized materials, theory - especially local density electronic structure theory - has responded in what may be called a dramatic fashion. This paper describes some aspects of the present state of self-consistent all-electron local density theory for treating surfaces, interfaces and overlayers. Following a review of the methodology, results of detailed calculations on representative specific systems are presented which illustrate the important role of charge transfer; the understanding acquired from these studies will be described and discussed.
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U2 - 10.1016/0168-583X(87)90021-8
DO - 10.1016/0168-583X(87)90021-8
M3 - Article
AN - SCOPUS:0022738699
VL - 27
SP - 201
EP - 208
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
SN - 0168-583X
IS - 1
ER -