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Alexandra Carvalho

Alexandra Carvalho
Senior Research Fellows
NUS Centre for Advanced 2D Materials and Graphene Centre
Research Type: 
Research Interests: 
  • Modelling of defects and nanostructures using density funtional theory, with application to materials design;
  • Two-dimensional materials and heterostructures
Selected Publications: 
  • First-­principles investigation of a bistable boron-­oxygen interstitial pair in Si,  A. Carvalho, R. Jones, M. Sanati et al., Phys. Rev. B Vol. 73 pp.  245210 (2006)
  • Self-­interstitial in germanium,  A. Carvalho, R. Jones, C. Janke et al. Phys. Rev. Lett. Vol. 99 pp. 175502  (2007)
  • A   hybrid   density   functional   study   of   lithium   in  ZnO:   Stability,   ionization   levels,   and diffusion,  A. Carvalho, A. Alkauskas, A. Pasquarello et al. Phys. Rev. B Vol. 80 pp. 195205 (2009)
  • Cation-­site intrinsic defects in Zn­-doped CdTe,  A. Carvalho, A. K. Tagantsev, S. Öberg and P. R. Briddon Phys. Rev. B  Vol. 81   pp. 075215  (2010 )
  • Structure Determination and Compositional Modification of Body-­Centered Tetragonal PX­ Phase Lead Titanate,   Wang Jin; Schenk Kurt; Carvalho Alexandra; et al. Chemistry of Materials, Vol. 23 pp. 2529 (2011)
  • Self-interstitials in Silicon and Germanium, A. Carvalho and R. Jones, In: Silicon, Germanium, and Their Alloys: Growth, Defects, Impurities, and Nanocrystals,  edited by G. Kissinger and S. Pizzini, CRC Press, Taylor & Francis (2014) - ISBN 978-1-46658-664-2
  • Strain-Induced Gap Modification in Black Phosphorus, A. S. Rodin, A. Carvalho, A. H. Castro Neto,  Physical Review Letters, Vol. 112  no. 176801 (2014)
  • 2D materials and van der Waals heterostructures, K. S. Novoselov, A. Mishchenko, A. Carvalho, A. H. Castro Neto, Science Vol. 353 (29 Jul 2016)
  • Phosphorene: from theory to applications,
    A. Carvalho, Min Wang, Xi Zhu, A. S. Rodin, Haibin Su, and A. H. Castro Neto 

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