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• W2078208061 abstract "The atomic structure of a surface is its most fundamental physical property since it defines the actual system under study, in the first place. Most other physical quantities sensitively depend on the surface structure. For all surfaces currently under investigation, the atomic configuration is by far not as precisely known as the respective bulk atomic structure, resulting, e.g., from X-ray structure determination. Therefore, each and every investigation of any surface property – no matter how sophisticated it may be – also adds to our understanding of its particular atomic structure at the same time. As a consequence, the history of investigations of innumerable surface properties is a history of surface structure determinations, as well. For most surfaces various experimental as well as theoretical studies have been carried out to arrive at convincing surface structure models complying with Charlie Duke’s claim that ‘‘one method is never enough’’. In theory, the optimal structure of clean stoichiometric surfaces is determined by minimizing the total energy of a surface system within the framework of quantum mechanics, which currently is done mainly with density functional theory employing either the local density approximation or some variant of the generalized gradient approximation. Since it is nowadays possible to prepare surfaces by epitaxial growth rather than by cleaving, nonstoichiometric surfaces need to be considered, as well. To do so, one usually refers to ab initio thermodynamics. In such cases a comparison of grand canonical potentials of structures with different stoichiometry or different adatom coverages yielding surface formation energies is a very powerful means to arrive theoretically at optimal surface structures. As suggested by Qian et al. [1] as well as by Northrup and Froyen [2], the formation energy of a binary semiconductor compound AB can be formulated in terms of the gas-phase chemical potential of only one of the two constituents, e.g., lA. The formation energy can then be studied from the A-rich to the B-rich regime just by monitoring the value of lA within its accessible range determined by the heat of formation of the AB bulk compound. There are many examples for which joint experimental and theoretical efforts have converged to generally accepted reconstruction models, to date. To name only a few, the famous Si(111)-(7 · 7), the Si(001)-(2 · 1) or the SiC(001)(3 · 2) surface shall be mentioned, which reconstruct according to the Takayanagy dimer-adatom-stacking-fault (DAS) model [3], the asymmetric dimer model (ADM) [4–8] or the two-adlayer asymmetric-dimer model (TAADM) [9–11], respectively. But there are many other semiconductor surfaces for which either the efforts have not yet lead to generally accepted models or not all possible reconstructions have been worked out, to date. The Letter of Segev and Van de Walle in this issue [12] adds a particularly nice facet to the last class of surface systems. It addresses the reconstruction of polar and nonpolar surfaces of InN and GaN which are wide-band-gap semiconductors whose hexagonal surfaces are currently moving into the focus of interest because of their paramount technological potential for advanced microelectronic and optoelectronic devices. Their specific electronic properties are the very basis of their technological importance. A most quantitative description of their surface atomic and electronic structure is highly desirable, therefore. Now it turns out, that the clean stoichiometric hexagonal surfaces of InN and GaN do not represent" @default.
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• W2078208061 date "2007-02-01" @default.
• W2078208061 modified "2023-10-16" @default.
• W2078208061 title "There is plenty of room for new structures at the bottom" @default.
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• W2078208061 doi "https://doi.org/10.1016/j.susc.2006.12.032" @default.
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