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Surface Energies and Surface Dipoles at III‐Nitride(111) Surfaces in Dependence on Stoichiometry
Author(s) -
Grossner U.,
Furthmüller J.,
Bechstedt F.
Publication year - 1999
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(199911)216:1<675::aid-pssb675>3.0.co;2-0
Subject(s) - pseudopotential , dipole , stoichiometry , density functional theory , surface (topology) , materials science , nitride , electron affinity (data page) , ionization energy , polar , electron , condensed matter physics , molecular physics , ionization , atomic physics , chemistry , computational chemistry , nanotechnology , physics , molecule , ion , quantum mechanics , geometry , mathematics , organic chemistry , layer (electronics)
First‐principles pseudopotential calculations within density‐functional theory are performed to investigate the structural and electronic properties of polar (111) surfaces of BN, AlN, GaN, and InN. Only weak relaxations are found. We observe a strong tendency for metallization. The surface dipoles are studied in detail and their influence on the ionization energy and electron affinity is discussed.