processes involved in the silicon carbide transition.",
}
+@Article{zirkelbach12,
+ author = "F. Zirkelbach and B. Stritzker and K. Nordlund and W.
+ G. Schmidt and E. Rauls and J. K. N. Lindner",
+ title = "First-principles and empirical potential simulation
+ study of intrinsic and carbon-related defects in
+ silicon",
+ journal = "physica status solidi (c)",
+ volume = "9",
+ number = "10-11",
+ publisher = "WILEY-VCH Verlag",
+ ISSN = "1610-1642",
+ URL = "http://dx.doi.org/10.1002/pssc.201200198",
+ doi = "10.1002/pssc.201200198",
+ pages = "1968--1973",
+ keywords = "silicon, carbon, silicon carbide, defect formation,
+ defect migration, density functional theory, empirical
+ potential, molecular dynamics",
+ year = "2012",
+ abstract = "Results of atomistic simulations aimed at
+ understanding precipitation of the highly attractive
+ wide band gap semiconductor material silicon carbide in
+ silicon are presented. The study involves a systematic
+ investigation of intrinsic and carbon-related defects
+ as well as defect combinations and defect migration by
+ both, quantummechanical first-principles as well as
+ empirical potential methods. Comparing formation and
+ activation energies, ground-state structures of defects
+ and defect combinations as well as energetically
+ favorable agglomeration of defects are predicted.
+ Moreover, accurate ab initio calculations unveil
+ limitations of the analytical method based on a
+ Tersoff-like bond order potential. A work-around is
+ proposed in order to subsequently apply the highly
+ efficient technique on large structures not accessible
+ by first-principles methods. The outcome of both types
+ of simulation provides a basic microscopic
+ understanding of defect formation and structural
+ evolution particularly at non-equilibrium conditions
+ strongly deviated from the ground state as commonly
+ found in SiC growth processes. A possible precipitation
+ mechanism, which conforms well to experimental findings
+ and clarifies contradictory views present in the
+ literature is outlined (© 2012 WILEY-VCH Verlag GmbH \&
+ Co. KGaA, Weinheim)",
+}
+
@Article{lindner95,
author = "J. K. N. Lindner and A. Frohnwieser and B.
Rauschenbach and B. Stritzker",
author = "Marvin L. Cohen and Volker Heine",
}
-%@Article{hamann79,
+@Book{delerue04,
+ title = "Nanostructures: Theory and Modelling",
+ author = "Christophe Delerue and Michel Lannoo",
+ year = "2004",
+ publisher = "Springer",
+}
+
+@Article{klimeck02,
+ title = "Development of a nanoelectronic 3-{D} ({NEMO} 3-{D})
+ simulator for multimillion atom simulations and its
+ application to alloyed quantum dots",
+ author = "Gerhard Klimeck and Fabiano Oyafuso and Timothy B
+ Boykin and R Chris Bowen and Paul von Allmen",
+ year = "2002",
+ journal = "Comput. Modeling Eng. Sci.",
+ volume = "3",
+ pages = "601",
+}
+
+@Article{klimeck07,
+ title = "Atomistic simulation of realistically sized
+ nanodevices using {NEMO} 3-{D}¿Part {I}: Models and
+ benchmarks",
+ author = "Gerhard Klimeck and Shaikh Shahid Ahmed and Hansang
+ Bae and Neerav Kharche and Steve Clark and Benjamin
+ Haley and Sunhee Lee and Maxim Naumov and Hoon Ryu and
+ Faisal Saied and others",
+ journal = "Electron Devices, IEEE Transactions on",
+ volume = "54",
+ number = "9",
+ pages = "2079--2089",
+ year = "2007",
+ publisher = "IEEE",
+}
+
+@Article{hamann79,
title = "Norm-Conserving Pseudopotentials",
author = "D. R. Hamann and M. Schl{\"u}ter and C. Chiang",
journal = "Phys. Rev. Lett.",
publisher = "American Physical Society",
}
+@Article{bester09,
+ author = "Gabriel Bester",
+ title = "Electronic excitations in nanostructures: an empirical
+ pseudopotential based approach",
+ journal = "Journal of Physics: Condensed Matter",
+ volume = "21",
+ number = "2",
+ pages = "023202",
+ URL = "http://stacks.iop.org/0953-8984/21/i=2/a=023202",
+ year = "2009",
+}
+
@Article{cohen66,
title = "Band Structures and Pseudopotential Form Factors for
Fourteen Semiconductors of the Diamond and Zinc-blende
publisher = "American Physical Society",
}
+@Article{maeder94,
+ title = "Empirical atomic pseudopotentials for AlAs/GaAs
+ superlattices, alloys, and nanostructures",
+ author = "Kurt A. M{\"a}der and Alex Zunger",
+ journal = "Phys. Rev. B",
+ volume = "50",
+ issue = "23",
+ pages = "17393--17405",
+ year = "1994",
+ month = dec,
+ doi = "10.1103/PhysRevB.50.17393",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.50.17393",
+ publisher = "American Physical Society",
+}
+
+@Article{wang94_2,
+ author = "Lin Wang Wang and Alex Zunger",
+ title = "Electronic Structure Pseudopotential Calculations of
+ Large (.apprx.1000 Atoms) Si Quantum Dots",
+ journal = "The Journal of Physical Chemistry",
+ volume = "98",
+ number = "8",
+ pages = "2158--2165",
+ year = "1994",
+ doi = "10.1021/j100059a032",
+ URL = "http://pubs.acs.org/doi/abs/10.1021/j100059a032",
+ eprint = "http://pubs.acs.org/doi/pdf/10.1021/j100059a032",
+}
+
@Article{wang95,
title = "Local-density-derived semiempirical pseudopotentials",
author = "Lin-Wang Wang and Alex Zunger",
publisher = "American Physical Society",
}
+@Article{franceschetti99,
+ title = "Many-body pseudopotential theory of excitons in In{P}
+ and CdSe quantum dots",
+ author = "A. Franceschetti and H. Fu and L. W. Wang and A.
+ Zunger",
+ journal = "Phys. Rev. B",
+ volume = "60",
+ issue = "3",
+ pages = "1819--1829",
+ year = "1999",
+ month = jul,
+ doi = "10.1103/PhysRevB.60.1819",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.60.1819",
+ publisher = "American Physical Society",
+}
+
@Article{wang94,
author = "Lin-Wang Wang and Alex Zunger",
collaboration = "",
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