Abstract
We discuss the application of novel Monte Carlo simulations to the study of nanostructured materials. Emphasis is given on interfacial properties and processes related to strain, disorder, and alloying. Two representative systems are investigated. We first apply a quasiequilibrium method to unravel the composition profiles in Ge islands formed on Si(100). We show that under near-equilibrium conditions the profile is largely dictated by the stress field in the interior of the islands and the tendency of Ge to segregate to the surface. The second problem discussed here is a composite system of Si nanocrystals embedded in a-SiO2. By constructing realistic structural models and applying an efficient bond-switching algorithm, we obtain the equilibrium structure of the interface, and investigate its energetics, stability and disorder as a function of the nanocrystal size.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
P. Sonnet, P.C. Kelires: Phys. Rev. B 66, 205307 (2002)
G.C. Hadjisavvas, P. Sonnet, P.C. Kelires: Phys. Rev. B 67, 241302(R) (2003)
P. Sonnet, P.C. Kelires: Appl. Phys. Lett. 85, 203 (2004)
G.C. Hadjisavvas, P.C. Kelires: Phys. Rev. Lett. 93, 226104 (2004)
J. Stangl, V. Holy, G. Bauer: Rev. Mod. Phys. 76, 725 (2004)
J. Tersoff, R.M. Tromp: Phys. Rev. Lett. 70, 2782 (1993); J. Tersoff and F.K. LeGoues: ibid. 72, 3570 (1994)
A. Barabási: Appl. Phys. Lett. 70, 2565 (1997)
J. Tersoff, C. Teichert, M.G. Lagally: Phys. Rev. Lett. 76, 1675 (1996)
F.M. Ross, J. Tersoff, R.M. Tromp: Phys. Rev. Lett. 80, 984 (1998)
W. Yu, A. Madhukar: Phys. Rev. Lett. 79, 905 (1997)
P. Raiteri, L. Miglio, F. Valentinotti, M. Celino: Appl. Phys. Lett. 80, 3736 (2002)
N. Liu, J. Tersoff, O. Baklenov, A.L. Holmes, C.K. Shih: Phys. Rev. Lett. 84, 334 (2000)
K. Nakajima, A. Konishi, K. Kimura: Phys. Rev. Lett. 83, 1802 (1999)
U. Denker, M. Stoffel, O.G. Schmidt: Phys. Rev. Lett. 90, 196102 (2003)
T.U. Schülli, J. Stangl, Z. Zhong, R.T. Lechner, M. Sztucki, T.H. Metzger, G. Bauer: Phys. Rev. Lett. 90, 066105 (2003)
A. Malachias, S. Kycia, G. Medeiros-Ribeiro, R. Magalhaes-Paniago, T.I. Kamins, R.S. Williams: Phys. Rev. Lett. 91, 176101 (2003)
F. Ratto, F. Rosei, A. Locatelli, S. Cherifi, S. Fontana, S. Heun, P. Szkutnik, A. Sgarlata, M. De Crescenzi, N. Motta: Appl. Phys. Lett. 84, 4526 (2004)
L. Pavesi, L. Dal Negro, C. Mazzoleni, G. Franzo, F. Priolo: Nature (London) 408, 440 (2000)
N. Daldosso et al.: Phys. Rev. B 68, 085327 (2003)
J.P. Proot, C. Delerue, G. Allan: Appl. Phys. Lett. 61, 1948 (1992)
L.W. Wang, A. Zunger: J. Phys. Chem. 98, 2158 (1994)
M.V. Wolkin, J. Jorne, P.M. Fauchet, G. Allan, C. Delerue: Phys. Rev. Lett. 82, 197 (1999)
A. Puzder, A.J. Williamson, J.C. Grossman, G. Galli: Phys. Rev. Lett. 88, 097401 (2002)
I. Vasiliev, J.R. Chelikowsky, R. Martin: Phys. Rev. B 65, 121302(R) (2002)
P.C. Kelires, J. Tersoff: Phys. Rev. Lett. 63, 1164 (1989); P.C. Kelires: ibid. 75, 1114 (1995)
P.C. Kelires: J. Phys. Condens. Matter 16, S1485 (2004)
J. Tersoff: Phys. Rev. B 39, 5566 (1989)
F. Stillinger, T. Weber: Phys. Rev. B 31, 5262 (1985)
P.C. Kelires: Phys. Rev. B 49, 11496(R) (1994)
Y.W. Mo, D.E. Savage, B.S. Swartzentruber, M.G. Lagally: Phys. Rev. Lett. 65, 1020 (1990)
K.O. Ng, D. Vanderbilt: Phys. Rev. B 59, 10132 (1999)
Y. Tu, J. Tersoff: Phys. Rev. Lett. 84, 4393 (2000); ibid. 89, 086102 (2002)
D.R. Hamann: Phys. Rev. B 61, 9899 (2000)
F. Wooten, K. Winer, D. Weaire: Phys. Rev. Lett. 54, 1392 (1985)
S.A. Chaparro, J. Drucker, Y. Zhang, D. Chandrasekhar, M.R. McCartney, D.J. Smith: Phys. Rev. Lett. 83, 1199 (1999)
C. Lang, D. Nguyen-Manh, D.J.H. Cockayne: J. Appl. Phys. 94, 7067 (2003)
R. Buczko, S.J. Pennycook, S.T. Pantelides: Phys. Rev. Lett. 84, 943 (2000)
J.H. Oh et al.: Phys. Rev. B 63, 205310 (2001)
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2007 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Hadjisavvas, G.C., Kelires, P.C. (2007). Advances in Monte Carlo Simulations of Nanostructured Materials. In: Landau, D.P., Lewis, S.P., Schüttler, HB. (eds) Computer Simulation Studies in Condensed-Matter Physics XVIII. Springer Proceedings in Physics, vol 105. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-32640-3_8
Download citation
DOI: https://doi.org/10.1007/978-3-540-32640-3_8
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-32639-7
Online ISBN: 978-3-540-32640-3
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)