Novel functionals and quasiparticle energy calculations applied to defects in High-K Oxides

• Applicant: Professor Dr. Patrick Rinke
• Subject Area: Theoretical Condensed Matter Physics
• Term: from 2007 to 2010
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 52916606

• Final Report Year: 2010

Final Report Abstract

No abstract available

Publications

• Dangling-bond defects and hydrogen passivation in germanium, Appl. Phys. Lett. 91, 142101 (2007)
  J. Weber, A. Janotti, P. Rinke, and C. G. Van de Walle
  
• Optimizing optical absorption of TiO2 by alloying with TiS2 , Appl. Phys. Lett. 92, 041104 (2008)
  N. Umezawa, A. Janotti, P. Rinke, T. Chikyow, and C. G. Van de Walle
  
• Auger recombination rates in nitrides from first principles, Appl. Phys. Lett. 94, 191109 (2009)
  K. T. Delaney, P. Rinke, and C. G. Van de Walle
  
• Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the GW Approach for the Silicon Self- Interstitial, Phys. Rev. Lett. 102, 026402 (2009)
  P. Rinke, A. Janotti, M. Scheffler, and C. G. Van de Walle
  
• Exploring the random phase approximation: Application to CO adsorbed on Cu(111), Phys. Rev. B 80, 045402 (2009).
  X. Ren, P. Rinke, and M. Scheffler
  
• Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN, Appl. Phys. Lett. 95, 121111 (2009)
  Q. Yan, P. Rinke, M. Scheffler, and C. G. V. de Walle