Ab initio description of semiconductor nanocrystals - G. Kresse, F. Bechstedt

 

S. Küfner, F. Bechstedt, "Topological states in alpha-Sn and HgTe quantum wells: A comparison of ab initio results", Phys. Rev. B 91 (2015). DOI: http://dx.doi.org/10.1103/PhysRevB.91.035311.

 

C. Eckhardt, K. Hummer, and G. Kresse, “Indirect to direct gap transition in strained and unstrained SnxGe1-x alloys”, Phys. Rev. B (2014) DOI: http://dx.doi.org/10.1103/PhysRevB.89.165201.

 

C. Freysoldt, B. Grabowski, T. Hickel, J. Neugebauer, G. Kresse, A. Janotti, and C.G. Van de Walle C. G., "First-principles calculations for point defects in solids", Rev. Mod. Phys. 86, 253 (2014). DOI: 10.1103/RevModPhys.86.253

 

S. Assali, I. Zardo, S. Plissard, D. Kriegner, M. A. Verheijen, G.Bauer, A. Meijerink, A. Belabbes, F. Bechstedt, J. E. M. Haverkort, E.P. A. M. Bakkers, "Direct Band Gap Wurtzite Gallium Phosphide Nanowires", Nano Lett., 2013, 13 (4), pp 1559–1563, DOI: 10.1021/nl304723c  

 

S. Küfner, J.Furthmüller, L. Matthes and F. Bechstedt, "Optical absorption and emission of α -Sn
nanocrystals from first principles", Nanotechnology 24 (2013) 405702 (9pp), DOI:10.1088/0957-4484/24/40/405702

 

F. Bechstedt and A. Belabbes, "Structure, energetics, and electronic states of III–V compound polytypes", Topical Review, J. Phys.: Condens. Matter 25 (2013) 273201 (27pp), DOI:10.1088/0953-8984/25/27/273201

 

S. Küfner, J. Furthmüller, L. Matthes, M. Fitzner and F. Bechstedt, "Structural and electronic properties of α-tin nanocrystals from first principles", Phys. Rev. B87, 235307 (2013), DOI:10.1103/PhysRevB.87.235307

 

A. Belabbes, J. Furthmüller, and F. Bechstedt, "Relation between spontaneous polarization and crystal field from first principles", Phys. Rev. B87, 035305 (2013), DOI:10.1103/PhysRevB.87.035305

 

A. Belabbes, J. Furthmüller, and F. Bechstedt, "Ab-initio study of Mg-doped InN(0001) surface", AIP Advances 3, 012102 (2013); DOI: 10.1063/1.4774295

 

A. Belabbes, C. Panse, J. Furthmüller and F. Bechstedt, "Electronic bands of III-V semiconductor polytypes and their alignment", Phys Rev B86, 075208 (2012), DOI: 10.1103/PhysRevB.86.075208


S. Küfner, A. Schleife, B. Höffling and F. Bechstedt, "Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2", Phys Rev B86, 075320 (2012), DOI: 10.1103/PhysRevB.86.075320

 

M. Marsman, G. Jordan, L.E. Hintzsche, Y.-S. Kim, and G. Kresse, "Gaussian charge-transfer charge distributions for non-self-consistent electronic structure calculations", Phys. Rev. B 85/11, 115122 (2012) DOI: 10.1103/PhysRevB.85.115122

G. Jordan, M. Marsman, Y.-S. Kim, G. Kresse, "Fast iterative interior eigensolver for millions of atoms", Journal of Computational Physics 231/14, 4836-4847 (2012) DOI: 10.1016/j.jcp.2012.04.010
 

C. Panse, D. Kriegner, F. Bechstedt, "Polytypism of GaAs, InP, InAs, and InSb: An ab initio study", Phys. Rev. B 84, 075217/1-9 (2011), DOI: 10.1103/PhysRevB.84.075217

 

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D. Kriegner, C. Panse, B. Mandl, K.A. Dick, M. Keplinger, J.M. Persson, P. Caroff, D. Escolani, L. Sorba, F. Bechstedt, J.  Stangl, G. Bauer, "Lattice and unit cell parameters of hexagonal InAs and InSb nanowires: Experiment and theory”, Nano Lett. 11, 1483 (2011) DOI: 10.1021/nl1041512
 
R. Leitsmann and F. Bechstedt, "Ab-initio characterization of electronic properties of PbTe quantum dots embedded in a CdTe matrix", Semicond. Sci. Technol. 26, 014005 (2011) DOI: 10.1088/0268-1242/26/1/014005

Y.-S. Kim, Martijn Marsman, Georg Kresse, Fabien Tran, and Peter Blaha, "Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors'', Phys. Rev. B 82, 205212 (2010) DOI: 10.1103/PhysRevB.82.205212

 

C. Panse, R. Leitsmann, and F. Bechstedt, "Magnetic interaction in pairwise Mn-doped Si nanocrystals", Phys. Rev. B 82, 125205 (2010) DOI: 10.1103/PhysRevB.82.125205

 

R. Leitsmann, F. Bechstedt, H. Groiss and F. Schäffler, "Stability of polar semiconductor heterostructures", physica status solidi (c), vol. 7, issue 2, 244-247 (2010) DOI: 10.1002/pssc.200982403

 

R. Leitsmann, F. Küwen, C. Radl, C. Panse, F. Bechstedt, "Influence of Strong Electron Correlation on Magnetism in Transition-Metal Doped Si Nanocrystals", Journal of Chemical Theory and Computation 2010 6 (2), 353-358 DOI: 10.1021/ct9003993

 

Y.-S. Kim, K. Hummer, and G. Kresse, "Accurate band structures and effective masses for InP, InAs, and InSb using hybrid functionals", Phys. Rev. B 80, 035203-1--9 (2009) DOI: 10.1103/PhysRevB.80.035203

 

F. Bechstedt, F. Fuchs and G. Kresse, "Ab-initio theory of semiconductor band structures: New developments and progress", Phys. Status Solidi B 246, No. 8, 1877-1892 (2009) (featured article, Editor´s Choice) DOI: 10.1002/pssb.200945074

 

R. Leitsmann, C. Panse, F. Küwen, and F. Bechstedt, "Ab initio characterization of transition-metal-doped Si nanocrystals", Phys. Rev. B 80, 104412 (2009) DOI: 10.1103/PhysRevB.80.104412

 

R. Leitsmann, F. Bechstedt, "Characteristic Energies and Shifts in Optical Spectra of Colloidal IV−VI Semiconductor Nanocrystals",  ACS Nano 3 (11), 3505-3512 (2009) DOI: 10.1021/nn900987j

 

R. Leitsmann and F. Bechstedt, "Influence of the quantum confined Stark effect on photoluminescence spectra of PbTe nanodots embedded in a CdTe matrix", Phys. Rev. B 80, 165402 (2009) DOI: 10.1103/PhysRevB.80.165402

 

H. Groiss, G. Hesser, W. Heiss, F. Schäffler, R. Leitsmann, F. Bechstedt, K. Koike, and M. Yano, "Coherent {001} interfaces between rocksalt and zinc-blende crystal structures", Phys. Rev. B 79 (2009) 235331 DOI: 10.1103/PhysRevB.79.235331

Selected for Virtual Journal of Nanoscale Science and Technology 20 (6) 2009 

 

R. Leitsmann and F. Bechstedt, "Stability and geometry of free-standing III-V nanorods", J. Phys. Conf. 100, 052053 (2008) DOI: 10.1088/1742-6596/100/5/052053

 

R. Leitsmann and F. Bechstedt, "Interplay of shape, interface structure, and electrostatic fields of ionic nanodots embedded in a polar semiconductor matrix", Phys. Rev. B 78, 205324 (2008) DOI: 10.1103/PhysRevB.78.205324

  

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R. Leitsmann and F. Bechstedt, "Stability and geometry of free-standing III-V nanorods", J. Phys.: Conf. Ser. 100, 052053 (2008)

 

F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, G. Kresse, "Quasiparticle band structure based on a generalized Kohn-Sham scheme", Phys. Rev. B 76, 115109-1--8 (2007)

 

H. Groiss, W. Heiss, F. Schäffler, R. Leitsmann, F. Bechstedt, K. Koike, H. Harada, M. Yano, "The Coherent {100} and {110} Interfaces Between Rocksalt-PbTe and Zincblende-CdTe", J. Crystal Growth 301-302, 671 (2007)

 

W. Heiss, H. Groiss, E. Kaufmann, G. Hesser, M. Böberl, G. Springholz, and F. Schäffler, R. Leitsmann, and F. Bechstedt, K. Koike, H. Harada, M. Yano, "Quantum dots with coherent interfaces between rocksalt-PbTe and zincblende-CdTe", J. Appl. Phys. 101, 081723 (2007)

 

K. Hummer, A. Grüneis, G. Kresse, "Structural and electronic properties of lead chalcogenides from first-principles", Phys. Rev. B 75, 195211 (2007)

 

R. Leitsmann and F. Bechstedt, "Electonic-structure calculations for polar lattice-structure-mismatched interfaces PbTe/CdTe(100)", Phys. Rev. B 76 125315 (2007)

 

R. Leitsmann and F. Bechstedt, "Surface influence on stability and structure of hexagon-shaped III-V semiconductor nanorods", J. Appl. Phys. 102 063528 (2007)

 

R. Leitsmann, F. Bechstedt, H. Groiss, F. Schäffler, W. Heiss, K. Koike, H. Harada, M. Yano, "Structural and electronic properties of PbTe(rocksalt)/CdTe(zinc-blende) interfaces", Appl. Surf. Sci. 254 397-400 (2007)

 

L. E. Ramos, E. Degoli, G. Cantele, S. Ossicini, D. Ninno, J. Furthmüller, and F. Bechstedt, "Structural features and electronic properties of group-III-, group-IV-, and group-V-doped Si nanocrystallites", J. Phys.: Condens. Matter 19, 466211 (2007)

 

M. Shishkin, M. Marsman, and G. Kresse, "Accurate quasiparticle spectra from self-consistent GW with vertex corrections", Phys. Rev. Lett. 99, 246403 (2007)

 

M. Shishkin and G. Kresse, "Self-consistent GW calculations for semiconductors and insulators", Phys. Rev. B 75, 235102 (2007)

 

M. Gajdos, K. Hummer, G. Kresse, J. Furthmüller, F. Bechstedt, "Linear optical properties in the PAW methodology", Phys. Rev. B 73, 045112 (2006)

 

R. Leitsmann, L.E. Ramos, F. Bechstedt, H. Groiss, F. Schäffler, W. Heiss, Kazuto Koike, Hirashi Harada, and Mitsuaki Yano, "Rebonding at coherent interfaces between rocksalt-PbTe/zinc-blende-CdTe", New Journal of Physics 8, 317 (2006)

 

R. Leitsmann, L.E. Ramos, and F. Bechstedt, "Structural properties of PbTe/CdTe interfaces from first principles", Phys. Rev. B 74, 085309 (2006)

 

W. Heiss, , E. Kaufmann, M. Böberl, T. Schwarzl, G. Springholz, G. Hesser, F. Schäffler, K. Koike, H. Harada, and M. Yano, R. Leitsmann, L.E. Ramos, and F. Bechstedt, "Highly luminescent nanocrystal quantum dots fabricated by lattice-type mismatched epitaxy", Physica E 35, 241-245 (2006)

 

M. Shishkin and G. Kresse, "Implementation and performance of the frequency-dependent GW method within the PAW framework", Phys. Rev. B 74, 035101 (2006)

 

Hahn P.H., Schmidt W.G., Bechstedt F., "Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics", Phys. Rev. B 72, 245425 (2005)

 

 

Reviews and book contributions

 

R. Leitsmann and F. Bechstedt, "Ab initio Characterization of Colloidal IV-VI Semiconductor Quantum Dots", in: "High Performance Computing in Science and Engineering '09", ISBN: 978-3-642-04664-3, pp. 61-73, Springer (2010) DOI: 10.1007/978-3-642-04665-0_5

 

C. Panse, R. Leitsmann and F. Bechstedt, "Nanomagnetism in transition metal doped Si nanocrystals", in "High Performance Computing in Science and Engineering Garching/Munich 2009", ISBN: 978-3-642-13871-3, pp. 541-552, Springer (2010) DOI: 10.1007/978-3-642-13872-0_45

 

R. Leitsmann, "Hetero- und Nanostrukturen ionischer Materialien", ISBN: 978-3-8381-0804-9, Südwestdt. Verlag (2009)

 

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R. Leitsmann, F. Fuchs, J. Furthmüller, and F. Bechstedt, "Large-Scale ab initio Simulations for Embedded Nanodots", in: "High Performance Computing on Vector Systems 2006", ISBN-13: 978-3-540-47692-4, Springer (2008)

 

R. Leitsmann, F. Bechstedt, "Ab initio Simulations of PbTe-CdTe nanostructures", in: "High Performance Computing in Science and Engineering ‘07", ISBN: 978-3-540-74738-3, Springer (2008)