Risto M Nieminen 2009 Modelling Simul. Mater. Sci. Eng. 17 084001 doi:10.1088/0965-0393/17/8/084001
Issues in first-principles calculations for defects in semiconductors and oxides
Risto M Nieminen
Show affiliationsRecent advances in density-functional theory (DFT) calculations of defect electronic properties in semiconductors and insulators are discussed. In particular, two issues are addressed: the band-gap underestimation of standard density-functional methods with its harmful consequences for the positioning of defect-related levels in the band-gap region, and the slow convergence of calculated defect properties when the periodic supercell approach is used. Systematic remedies for both of these deficiencies are now available, and are being implemented in the context of popular DFT codes. This should help in improving the parameter-free accuracy and thus the predictive power of the methods to enable unambiguous explanation of defect-related experimental observations. These include not only the various fingerprint spectroscopies for defects but also their thermochemistry and dynamics, i.e. the temperature-dependent concentration and diffusivities of defects under various doping conditions and in different stoichiometries.
- PACS
-
71.55.-i Impurity and defect levels
61.72.S- Impurities in crystals
71.20.-b Electron density of states and band structure of crystalline solids
82.60.-s Chemical thermodynamics
66.30.Lw Diffusion of other defects
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
-
Condensed matter: electrical, magnetic and optical
- Dates
-
Issue 8 (December 2009)
Received 25 June 2009, in final form 30 August 2009
Published 23 November 2009
-
Issues in first-principles calculations for defects in semiconductors and oxides
Risto M Nieminen 2009 Modelling Simul. Mater. Sci. Eng. 17 084001
-
Time-dependent single-electron transport through quantum dots
Toshimasa Fujisawa et al 2006 Rep. Prog. Phys. 69 759
-
Two-way time transfer experiment via the Horizon satellite
E L Gurevich 1995 Metrologia 32 51
-
Particle motions in low-Reynolds number pressure-driven flows through converging–diverging microchannels
Xiangchun Xuan and Dongqing Li 2006 J. Micromech. Microeng. 16 62
-
Rietveld analysis and superconductivity of
compounds
H-C I Kao et al 1996 Supercond. Sci. Technol. 9 893
-
Analytic approximation of the Tavis–Cummings ground state via projected states
Octavio Castaños et al 2009 Phys. Scr. 80 055401
-
The strong equivalence principle
B Bertotti and L P Grishchuk 1990 Class. Quantum Grav. 7 1733
-
A radiation beam and light field plotter for routine use in radiotherapy
M J Birch 1988 J. Phys. E: Sci. Instrum. 21 712
-
Boundary integral equation method in the prediction of dielectric characteristics of humidified composite insulator glass–epoxy core
S Orlowska et al 2004 J. Phys. D: Appl. Phys. 37 758
-
Angular distribution of energy release rates and fracture of piezoelectric solids
S X Xu and R K N D Rajapakse 2004 Smart Mater. Struct. 13 519
Users also read
What's this?-
Shear response of the Σ11,
1 1 0
{1 3 1} symmetric tilt grain boundary studied by molecular dynamics
- Defect evolution and pore collapse in crystalline energetic materials
- Fundamentals of zinc oxide as a semiconductor