Relative stability of extended interstitial defects in silicon: First-principles calculations
نویسندگان
چکیده
منابع مشابه
First-principles calculations of interstitial boron in silicon
We perform first-principles total-energy calculations to identify the stable and metastable configurations of interstitial B in Si. We calculate formation energies and ionization levels for several equilibrium ionic configurations in different possible charge states. In all charge states the ground state consists of a B atom close to a substitutional site and a Si self-interstitial nearby. The ...
متن کاملCalculations of Silicon Self-Interstitial Defects
We report a theoretical study of self-interstitial defects in silicon using local density approximation (LDA), PW91 generalized gradient approximation (GGA), and fixed-node diffusion quantum Monte Carlo (DMC) methods. The formation energies of the stablest interstitial defects are about 3.3 eV within the LDA, 3.8 eV within the PW91-GGA, and 4.9 eV within DMC. The DMC results indicate a value fo...
متن کاملFirst-principles calculations of self-interstitial defect structures and diffusion paths in silicon
A first-principles pseudopotential study of neutral self-interstitial defects in silicon is reported, together with calculations for Pandey’s concerted exchange mechanism for selfdiffusion. The energies and structures of the fully relaxed hexagonal, tetrahedral, split-〈110〉, ‘caged’ (Clark S J and Ackland G J 1997 Phys. Rev. B 56 47), split-〈100〉, and bond-centred interstitials are calculated u...
متن کاملStability of Si-interstitial defects: from point to extended defects
Trends in the growth of extended interstitial defects are extracted from extensive tight-binding and ab inito local density approximation simulations. With an increasing number of interstitials, the stable defect shape evolves from compact to chainlike to rodlike. The rodlike 311 defect, formed from (011) interstitial chains, is stabilized as it grows, elongating in the chain direction. Accurat...
متن کاملHeat transport in silicon from first-principles calculations
Using harmonic and anharmonic force constants extracted from density functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First, from the harmonic, cubic, and quartic force constants, we construct a force field for molecular dynamics. It is exact in the limit of small atomic displacem...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2009
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.79.241203