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",
author = "Alex Zunger",
title = "On the Farsightedness (hyperopia) of the Standard k ·
p Model",
- journal = "physica status solidi (a)",
+ journal = "phys. status solidi (a)",
volume = "190",
number = "2",
publisher = "WILEY-VCH Verlag Berlin GmbH",
notes = "non-orthogonal basis set",
}
+@Article{artacho99,
+ author = "E. Artacho and D. Sánchez-Portal and P. Ordejón and
+ A. García and J. M. Soler",
+ title = "Linear-Scaling ab-initio Calculations for Large and
+ Complex Systems",
+ journal = "physica status solidi (b)",
+ volume = "215",
+ number = "1",
+ publisher = "WILEY-VCH Verlag",
+ ISSN = "1521-3951",
+ URL = "http://dx.doi.org/10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0",
+ doi = "10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0",
+ pages = "809--817",
+ year = "1999",
+}
+
@Article{loewdin50,
author = "Per-Olov L{\"{o}}wdin",
collaboration = "",
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",
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{morgan91,
+ title = "Computing interior eigenvalues of large matrices",
+ journal = "Linear Algebra and its Applications",
+ volume = "154--156",
+ number = "0",
+ pages = "289--309",
+ year = "1991",
+ note = "",
+ ISSN = "0024-3795",
+ doi = "http://dx.doi.org/10.1016/0024-3795(91)90381-6",
+ URL = "http://www.sciencedirect.com/science/article/pii/0024379591903816",
+ author = "Ronald B. Morgan",
+}
+
@Article{sorensen92,
author = "D. Sorensen",
title = "Implicit Application of Polynomial Filters in a k-Step
eprint = "http://epubs.siam.org/doi/pdf/10.1137/0613025",
}
+@Article{paige95,
+ author = "Chris C. Paige and Beresford N. Parlett and Henk A.
+ {van der Vorst}",
+ title = "Approximate solutions and eigenvalue bounds from
+ Krylov subspaces",
+ journal = "Numerical Linear Algebra with Applications",
+ volume = "2",
+ number = "2",
+ publisher = "John Wiley & Sons, Ltd",
+ ISSN = "1099-1506",
+ URL = "http://dx.doi.org/10.1002/nla.1680020205",
+ doi = "10.1002/nla.1680020205",
+ pages = "115--133",
+ keywords = "Krylov subspace, Lanczos process, symmetric matrix,
+ conjugate gradients, minimum residual, Lehmann
+ intervals",
+ year = "1995",
+}
+
+@Book{lehoucq98,
+ title = "Arpack User's Guide: Solution of Large-Scale
+ Eigenvalue Problems With Implicityly Restorted Arnoldi
+ Methods",
+ author = "R Richard B Lehoucq and D Danny C Sorensen and
+ Chao-Chih Yang",
+ volume = "6",
+ year = "1998",
+ publisher = "Siam",
+}
+
@Article{sorensen01,
title = "{ARPACK} Software Package",
author = "D. C. Sorensen and R. B. Lehoucq and C. Yang and K.
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",
+ 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",
+}
+
+@Article{luo10_2,
+ title = "Discovery of a Novel Linear-in-$k$ Spin Splitting for
+ Holes in the 2{D} $\mathrm{GaAs}/\mathrm{AlAs}$
+ System",
+ author = "Jun-Wei Luo and Athanasios N. Chantis and Mark van
+ Schilfgaarde and Gabriel Bester and Alex Zunger",
+ journal = "Phys. Rev. Lett.",
+ volume = "104",
+ issue = "6",
+ pages = "066405",
+ numpages = "4",
+ year = "2010",
+ month = feb,
+ doi = "10.1103/PhysRevLett.104.066405",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.104.066405",
+ publisher = "American Physical Society",
+}
+
+@Article{gehring13,
+ author = "P. Gehring and H. M. Benia and Y. Weng and R.
+ Dinnebier and C. R. Ast and M. Burghard and K. Kern",
+ title = "A Natural Topological Insulator",
+ journal = "Nano Letters",
+ volume = "13",
+ number = "3",
+ pages = "1179--1184",
+ year = "2013",
+ doi = "10.1021/nl304583m",
+ URL = "http://pubs.acs.org/doi/abs/10.1021/nl304583m",
+ eprint = "http://pubs.acs.org/doi/pdf/10.1021/nl304583m",
+}
+
+@Article{bryant03,
+ title = "Tight-binding theory of quantum-dot quantum
+ wells:\quad{}Single-particle effects and near-band-edge
+ structure",
+ author = "Garnett W. Bryant and W. Jask\'olski",
+ journal = "Phys. Rev. B",
+ volume = "67",
+ issue = "20",
+ pages = "205320",
+ numpages = "17",
+ year = "2003",
+ month = may,
+ doi = "10.1103/PhysRevB.67.205320",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.67.205320",
+ publisher = "American Physical Society",
+}
+
+@Article{chelikowsky94,
+ title = "Finite-difference-pseudopotential method: Electronic
+ structure calculations without a basis",
+ author = "James R. Chelikowsky and N. Troullier and Y. Saad",
+ journal = "Phys. Rev. Lett.",
+ volume = "72",
+ issue = "8",
+ pages = "1240--1243",
+ year = "1994",
+ month = feb,
+ doi = "10.1103/PhysRevLett.72.1240",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevLett.72.1240",
+ publisher = "American Physical Society",
+}
+
+@Article{saad10,
+ author = "Y. Saad and J. Chelikowsky and S. Shontz",
+ title = "Numerical Methods for Electronic Structure
+ Calculations of Materials",
+ journal = "SIAM Review",
+ volume = "52",
+ number = "1",
+ pages = "3--54",
+ year = "2010",
+ doi = "10.1137/060651653",
+ URL = "http://epubs.siam.org/doi/abs/10.1137/060651653",
+ eprint = "http://epubs.siam.org/doi/pdf/10.1137/060651653",
+}
+
+@Article{kronik06,
+ author = "Leeor Kronik and Adi Makmal and Murilo L. Tiago and M.
+ M. G. Alemany and Manish Jain and Xiangyang Huang and
+ Yousef Saad and James R. Chelikowsky",
+ title = "{PARSEC} - the pseudopotential algorithm for
+ real-space electronic structure calculations: recent
+ advances and novel applications to nano-structures",
+ journal = "physica status solidi (b)",
+ volume = "243",
+ number = "5",
+ publisher = "WILEY-VCH Verlag",
+ ISSN = "1521-3951",
+ URL = "http://dx.doi.org/10.1002/pssb.200541463",
+ doi = "10.1002/pssb.200541463",
+ pages = "1063--1079",
+ keywords = "61.46.+w, 71.15.Mb, 73.22.-f",
+ year = "2006",
+}
+
+@Article{alemany04,
+ title = "Real-space pseudopotential method for computing the
+ electronic properties of periodic systems",
+ author = "M. M. G. Alemany and Manish Jain and Leeor Kronik and
+ James R. Chelikowsky",
+ journal = "Phys. Rev. B",
+ volume = "69",
+ issue = "7",
+ pages = "075101",
+ numpages = "6",
+ year = "2004",
+ month = feb,
+ doi = "10.1103/PhysRevB.69.075101",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.69.075101",
+ publisher = "American Physical Society",
+}
+
+@Article{li93,
+ title = "Density-matrix electronic-structure method with linear
+ system-size scaling",
+ author = "X.-P. Li and R. W. Nunes and David Vanderbilt",
+ journal = "Phys. Rev. B",
+ volume = "47",
+ issue = "16",
+ pages = "10891--10894",
+ year = "1993",
+ month = apr,
+ doi = "10.1103/PhysRevB.47.10891",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.47.10891",
+ publisher = "American Physical Society",
+}
+
+@Article{mauri93,
+ title = "Self-consistent first-principles technique with linear
+ scaling",
+ author = "E. Hern\'andez and M. J. Gillan",
+ journal = "Phys. Rev. B",
+ volume = "51",
+ issue = "15",
+ pages = "10157--10160",
+ year = "1995",
+ month = apr,
+ doi = "10.1103/PhysRevB.51.10157",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.51.10157",
+ publisher = "American Physical Society",
+}
+
+@Article{hernandez95,
+ title = "Self-consistent first-principles technique with linear
+ scaling",
+ author = "E. Hern\'andez and M. J. Gillan",
+ journal = "Phys. Rev. B",
+ volume = "51",
+ issue = "15",
+ pages = "10157--10160",
+ year = "1995",
+ month = apr,
+ doi = "10.1103/PhysRevB.51.10157",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.51.10157",
+ publisher = "American Physical Society",
+}
+
+@Article{hernandez96,
+ title = "Linear-scaling density-functional-theory technique:
+ The density-matrix approach",
+ author = "E. Hern\'andez and M. J. Gillan and C. M. Goringe",
+ journal = "Phys. Rev. B",
+ volume = "53",
+ issue = "11",
+ pages = "7147--7157",
+ year = "1996",
+ month = mar,
+ doi = "10.1103/PhysRevB.53.7147",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.53.7147",
+ publisher = "American Physical Society",
+}
+
+@Article{jordan12,
+ title = "Fast iterative interior eigensolver for millions of
+ atoms",
+ journal = "Journal of Computational Physics",
+ volume = "231",
+ number = "14",
+ pages = "4836--4847",
+ year = "2012",
+ note = "",
+ ISSN = "0021-9991",
+ doi = "http://dx.doi.org/10.1016/j.jcp.2012.04.010",
+ URL = "http://www.sciencedirect.com/science/article/pii/S0021999112001829",
+ author = "Gerald Jordan and Martijn Marsman and Yoon-Suk Kim and
+ Georg Kresse",
+}
+
+@Article{goedecker99,
+ title = "Linear scaling electronic structure methods",
+ author = "Stefan Goedecker",
+ journal = "Rev. Mod. Phys.",
+ volume = "71",
+ issue = "4",
+ pages = "1085--1123",
+ year = "1999",
+ month = jul,
+ doi = "10.1103/RevModPhys.71.1085",
+ URL = "http://link.aps.org/doi/10.1103/RevModPhys.71.1085",
+ publisher = "American Physical Society",
}
projects / lectures / latex.git / blobdiff