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 = "phys. 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.",
@Article{zunger01,
author = "Alex Zunger",
title = "Pseudopotential Theory of Semiconductor Quantum Dots",
- journal = "physica status solidi (b)",
+ journal = "phys. status solidi (b)",
volume = "224",
number = "3",
publisher = "WILEY-VCH Verlag Berlin GmbH",
notes = "configuration-interaction method, ci",
}
+@Article{zunger02,
+ author = "Alex Zunger",
+ title = "On the Farsightedness (hyperopia) of the Standard k ·
+ p Model",
+ journal = "phys. status solidi (a)",
+ volume = "190",
+ number = "2",
+ publisher = "WILEY-VCH Verlag Berlin GmbH",
+ ISSN = "1521-396X",
+ URL = "http://dx.doi.org/10.1002/1521-396X(200204)190:2<467::AID-PSSA467>3.0.CO;2-4",
+ doi = "10.1002/1521-396X(200204)190:2<467::AID-PSSA467>3.0.CO;2-4",
+ pages = "467--475",
+ keywords = "73.20.At, 73.21.Cd, 73.21.La, 73.22.¿b, 78.20.Bh",
+ year = "2002",
+}
+
@Article{robertson90,
author = "I. J. Robertson and M. C. Payne",
title = "k-point sampling and the k.p method in pseudopotential
pages = "8503--8513",
}
+@Article{gonze09,
+ title = "{ABINIT}: First-principles approach to material and
+ nanosystem properties",
+ journal = "Computer Physics Communications",
+ volume = "180",
+ number = "12",
+ pages = "2582--2615",
+ year = "2009",
+ ISSN = "0010-4655",
+ doi = "http://dx.doi.org/10.1016/j.cpc.2009.07.007",
+ URL = "http://www.sciencedirect.com/science/article/pii/S0010465509002276",
+ author = "X. Gonze and B. Amadon and P.-M. Anglade and J.-M.
+ Beuken and F. Bottin and P. Boulanger and F. Bruneval
+ and D. Caliste and R. Caracas and M. Côté and T.
+ Deutsch and L. Genovese and Ph. Ghosez and M.
+ Giantomassi and S. Goedecker and D. R. Hamann and P.
+ Hermet and F. Jollet and G. Jomard and S. Leroux and M.
+ Mancini and S. Mazevet and M. J. T. Oliveira and G.
+ Onida and Y. Pouillon and T. Rangel and G.-M. Rignanese
+ and D. Sangalli and R. Shaltaf and M. Torrent and M. J.
+ Verstraete and G. Zerah and J. W. Zwanziger",
+}
+
@Article{wannier37,
volume = "52",
journal = "Phys. Rev.",
notes = "spin orbit pseudopotential formulation",
}
+@Article{cardona88,
+ title = "Relativistic band structure and spin-orbit splitting
+ of zinc-blende-type semiconductors",
+ author = "M. Cardona and N. E. Christensen and G. Fasol",
+ journal = "Phys. Rev. B",
+ volume = "38",
+ issue = "3",
+ pages = "1806--1827",
+ year = "1988",
+ month = jul,
+ doi = "10.1103/PhysRevB.38.1806",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.38.1806",
+ publisher = "American Physical Society",
+ notes = "fully relativistic band structures of zinc blende
+ semiconductors",
+}
+
+@Article{hemstreet93,
+ title = "First-principles calculations of spin-orbit splittings
+ in solids using nonlocal separable pseudopotentials",
+ author = "L. A. Hemstreet and C. Y. Fong and J. S. Nelson",
+ journal = "Phys. Rev. B",
+ volume = "47",
+ issue = "8",
+ pages = "4238--4243",
+ year = "1993",
+ month = feb,
+ doi = "10.1103/PhysRevB.47.4238",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.47.4238",
+ publisher = "American Physical Society",
+}
+
@Article{naveh07,
title = "Real-space pseudopotential method for spin-orbit
coupling within density functional theory",
notes = "real space spin orbit pseudopotential implementation",
}
+@Article{verstraete08,
+ title = "Density functional perturbation theory with spin-orbit
+ coupling: Phonon band structure of lead",
+ author = "Matthieu J. Verstraete and Marc Torrent and
+ Fran\mbox{\c{c}}ois Jollet and Gilles Z\'erah and
+ Xavier Gonze",
+ journal = "Phys. Rev. B",
+ volume = "78",
+ issue = "4",
+ pages = "045119",
+ numpages = "9",
+ year = "2008",
+ month = jul,
+ doi = "10.1103/PhysRevB.78.045119",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.78.045119",
+ publisher = "American Physical Society",
+}
+
+@Article{cuadrado12,
+ author = "R. Cuadrado and J. I. Cerdá",
+ title = "Fully relativistic pseudopotential formalism under an
+ atomic orbital basis: spin-orbit splittings and
+ magnetic anisotropies",
+ journal = "Journal of Physics: Condensed Matter",
+ volume = "24",
+ number = "8",
+ pages = "086005",
+ URL = "http://stacks.iop.org/0953-8984/24/i=8/a=086005",
+ year = "2012",
+}
+
+@Article{canning00,
+ title = "Parallel Empirical Pseudopotential Electronic
+ Structure Calculations for Million Atom Systems",
+ journal = "Journal of Computational Physics",
+ volume = "160",
+ number = "1",
+ pages = "29--41",
+ year = "2000",
+ note = "",
+ ISSN = "0021-9991",
+ doi = "http://dx.doi.org/10.1006/jcph.2000.6440",
+ URL = "http://www.sciencedirect.com/science/article/pii/S0021999100964404",
+ author = "A. Canning and L. W. Wang and A. Williamson and A.
+ Zunger",
+}
+
+@Article{oliveira08,
+ title = "Generating relativistic pseudo-potentials with
+ explicit incorporation of semi-core states using {APE},
+ the Atomic Pseudo-potentials Engine",
+ journal = "Computer Physics Communications",
+ volume = "178",
+ number = "7",
+ pages = "524--534",
+ year = "2008",
+ note = "",
+ ISSN = "0010-4655",
+ doi = "http://dx.doi.org/10.1016/j.cpc.2007.11.003",
+ URL = "http://www.sciencedirect.com/science/article/pii/S0010465507004651",
+ author = "Micael J. T. Oliveira and Fernando Nogueira",
+ keywords = "Pseudo-potential",
+ keywords = "Electronic structure",
+ keywords = "Density functional",
+}
+
@Article{fornberg88,
author = "Bengt Fornberg",
title = "Generation of finite difference formulas on
publisher = "American Physical Society",
}
+@Misc{aep12,
+ title = "Atomic effective pseudopotentials for semiconductors",
+ author = "J. R. C\'ardenas and G. Bester",
+ year = "2012",
+ month = sep,
+ URL = "http://www.fkf.mpg.de/bester/downloads/downloads.html",
+ eprint = "http://www.fkf.mpg.de/bester/downloads/downloads.html",
+}
+
+@Article{bester05,
+ title = "Cylindrically shaped zinc-blende semiconductor quantum
+ dots do not have cylindrical symmetry:\quad{}Atomistic
+ symmetry, atomic relaxation, and piezoelectric
+ effects",
+ author = "Gabriel Bester and Alex Zunger",
+ journal = "Phys. Rev. B",
+ volume = "71",
+ issue = "4",
+ pages = "045318",
+ numpages = "12",
+ year = "2005",
+ month = jan,
+ doi = "10.1103/PhysRevB.71.045318",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.71.045318",
+ 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{wang99,
+ title = "Linear combination of bulk bands method for
+ large-scale electronic structure calculations on
+ strained nanostructures",
+ author = "Lin-Wang Wang and Alex Zunger",
+ journal = "Phys. Rev. B",
+ volume = "59",
+ issue = "24",
+ pages = "15806--15818",
+ year = "1999",
+ month = jun,
+ doi = "10.1103/PhysRevB.59.15806",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.59.15806",
+ 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 = "",
+ title = "Solving Schr[o-umlaut]dinger's equation around a
+ desired energy: Application to silicon quantum dots",
+ publisher = "AIP",
+ year = "1994",
+ journal = "The Journal of Chemical Physics",
+ volume = "100",
+ number = "3",
+ pages = "2394--2397",
+ keywords = "SCHROEDINGER EQUATION; SILICON; ONEDIMENSIONAL
+ CALCULATIONS; USES; ENERGY LEVELS; EIGENVALUES;
+ ELECTRONIC STRUCTURE; CALCULATION METHODS; PLANE WAVES;
+ PSEUDOPOTENTIAL",
+ URL = "http://link.aip.org/link/?JCP/100/2394/1",
+ doi = "10.1063/1.466486",
+}
+
+@Article{jacobi1845,
+ author = "C. G. J. Jacobi",
+ title = "Ueber eine neue Auflösungsart der bei der Methode der
+ kleinsten Quadrate vorkommenden lineären Gleichungen",
+ journal = "Astronom. Nachr.",
+ volume = "22",
+ number = "20",
+ publisher = "WILEY-VCH Verlag",
+ ISSN = "1521-3994",
+ URL = "http://dx.doi.org/10.1002/asna.18450222002",
+ doi = "10.1002/asna.18450222002",
+ pages = "297--306",
+ year = "1845",
+}
+
+@Article{jacobi1846,
+ author = "C. G. J. Jacobi",
+ title = "{\"U}ber ein leichtes Verfahren die in der Theorie der
+ {S}{\"a}cularst{\"o}rungen vorkommenden Gleichungen
+ numerisch aufzul{\"o}sen",
+ journal = "J. Reine und Angew. Math.",
+ volume = "1846",
+ number = "30",
+ URL = "http://www.degruyter.com/view/j/crll.1846.issue-30/crll.1846.30.51/crll.1846.30.51.xml",
+ doi = "doi:10.1515/crll.1846.30.51",
+ pages = "51--94",
+ year = "1846",
+}
+
+@Article{sleijpen96,
+ author = "G. G. Sleijpen and H. {Van der Vorst}",
+ title = "A Jacobi¿Davidson Iteration Method for Linear
+ Eigenvalue Problems",
+ journal = "SIAM Journal on Matrix Analysis and Applications",
+ volume = "17",
+ number = "2",
+ pages = "401--425",
+ year = "1996",
+ doi = "10.1137/S0895479894270427",
+ URL = "http://epubs.siam.org/doi/abs/10.1137/S0895479894270427",
+ eprint = "http://epubs.siam.org/doi/pdf/10.1137/S0895479894270427",
+}
+
+@Article{sleijpen00,
+ author = "G. Sleijpen and H. {Van der Vorst}",
+ title = "A Jacobi--Davidson Iteration Method for Linear
+ Eigenvalue Problems",
+ journal = "SIAM Review",
+ volume = "42",
+ number = "2",
+ pages = "267--293",
+ year = "2000",
+ doi = "10.1137/S0036144599363084",
+ URL = "http://epubs.siam.org/doi/abs/10.1137/S0036144599363084",
+ eprint = "http://epubs.siam.org/doi/pdf/10.1137/S0036144599363084",
+}
+
@Article{sorensen92,
author = "D. Sorensen",
title = "Implicit Application of Polynomial Filters in a k-Step
month = may,
volume = "3",
number = "",
- pages = "1381--1384 vol.3",
+ pages = "1381--1384",
keywords = "DFT;FFT;FFTW;adaptive FFT program;adaptive software
architecture;computer architecture;fast
algorithm;floating-point operations;memory
year = "2010",
}
+@Misc{ffte11,
+ title = "{FFTE}: {A} Fast Fourier Transform Package",
+ author = "D. Takahashi",
+ year = "2011",
+ month = nov,
+ URL = "http://www.ffte.jp/",
+ eprint = "http://www.ffte.jp/",
+}
+
+@Article{kane05,
+ title = "Quantum Spin Hall Effect in Graphene",
+ author = "C. L. Kane and E. J. Mele",
+ journal = "Phys. Rev. Lett.",
+ volume = "95",
+ issue = "22",
+ pages = "226801",
+ numpages = "4",
+ year = "2005",
+ month = nov,
+ doi = "10.1103/PhysRevLett.95.226801",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.95.226801",
+ publisher = "American Physical Society",
+}
+
+@Article{kane05_2,
+ title = "${Z}_{2}$ Topological Order and the Quantum Spin Hall
+ Effect",
+ author = "C. L. Kane and E. J. Mele",
+ journal = "Phys. Rev. Lett.",
+ volume = "95",
+ issue = "14",
+ pages = "146802",
+ numpages = "4",
+ year = "2005",
+ month = sep,
+ doi = "10.1103/PhysRevLett.95.146802",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.95.146802",
+ publisher = "American Physical Society",
+}
+
+@Article{moore07,
+ title = "Topological invariants of time-reversal-invariant band
+ structures",
+ author = "J. E. Moore and L. Balents",
+ journal = "Phys. Rev. B",
+ volume = "75",
+ issue = "12",
+ pages = "121306",
+ numpages = "4",
+ year = "2007",
+ month = mar,
+ doi = "10.1103/PhysRevB.75.121306",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.75.121306",
+ publisher = "American Physical Society",
+}
+
+@Article{koenig07,
+ author = "Markus K{\"o}nig and Steffen Wiedmann and Christoph
+ Br{\"u}ne and Andreas Roth and Hartmut Buhmann and
+ Laurens W. Molenkamp and Xiao-Liang Qi and Shou-Cheng
+ Zhang",
+ title = "Quantum Spin Hall Insulator State in HgTe Quantum
+ Wells",
+ volume = "318",
+ number = "5851",
+ pages = "766--770",
+ year = "2007",
+ doi = "10.1126/science.1148047",
+ URL = "http://www.sciencemag.org/content/318/5851/766.abstract",
+ eprint = "http://www.sciencemag.org/content/318/5851/766.full.pdf",
+ journal = "Science",
+}
+
+@Article{bernevig06,
+ author = "B. Andrei Bernevig and Taylor L. Hughes and Shou-Cheng
+ Zhang",
+ title = "Quantum Spin Hall Effect and Topological Phase
+ Transition in HgTe Quantum Wells",
+ volume = "314",
+ number = "5806",
+ pages = "1757--1761",
+ year = "2006",
+ doi = "10.1126/science.1133734",
+ URL = "http://www.sciencemag.org/content/314/5806/1757.abstract",
+ eprint = "http://www.sciencemag.org/content/314/5806/1757.full.pdf",
+ journal = "Science",
+}
+
+@Article{barnevig06_2,
+ title = "Quantum Spin Hall Effect",
+ author = "B. Andrei Bernevig and Shou-Cheng Zhang",
+ journal = "Phys. Rev. Lett.",
+ volume = "96",
+ issue = "10",
+ pages = "106802",
+ numpages = "4",
+ year = "2006",
+ month = mar,
+ doi = "10.1103/PhysRevLett.96.106802",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.96.106802",
+ publisher = "American Physical Society",
+}
+
+@Article{hasan10,
+ title = "\textit{Colloquium} : Topological insulators",
+ author = "M. Z. Hasan and C. L. Kane",
+ journal = "Rev. Mod. Phys.",
+ volume = "82",
+ issue = "4",
+ pages = "3045--3067",
+ year = "2010",
+ month = nov,
+ doi = "10.1103/RevModPhys.82.3045",
+ URL = "http://link.aps.org/doi/10.1103/RevModPhys.82.3045",
+ publisher = "American Physical Society",
+}
+
+@Article{fu07,
+ title = "Topological insulators with inversion symmetry",
+ author = "Liang Fu and C. L. Kane",
+ journal = "Phys. Rev. B",
+ volume = "76",
+ issue = "4",
+ pages = "045302",
+ numpages = "17",
+ year = "2007",
+ month = jul,
+ doi = "10.1103/PhysRevB.76.045302",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.76.045302",
+ publisher = "American Physical Society",
+}
+
+@Article{fu11,
+ title = "Topological Crystalline Insulators",
+ author = "Liang Fu",
+ journal = "Phys. Rev. Lett.",
+ volume = "106",
+ issue = "10",
+ pages = "106802",
+ numpages = "4",
+ year = "2011",
+ month = mar,
+ doi = "10.1103/PhysRevLett.106.106802",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.106.106802",
+ publisher = "American Physical Society",
+ notes = "topological insulator without spin-orbit coupling",
+}
+
+@Article{luo10,
+ title = "Design Principles and Coupling Mechanisms in the 2{D}
+ Quantum Well Topological Insulator
+ $\mathrm{HgTe}/\mathrm{CdTe}$",
+ author = "Jun-Wei Luo and Alex Zunger",
+ journal = "Phys. Rev. Lett.",
+ volume = "105",
+ issue = "17",
+ pages = "176805",
+ numpages = "4",
+ year = "2010",
+ month = oct,
+ doi = "10.1103/PhysRevLett.105.176805",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.105.176805",
+ publisher = "American Physical Society",
+ notes = "zunger topological insulator",
+}