First-principles calculations of interstitial boron in silicon
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 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 کاملFirst-Principles Study of Boron Diffusion in Silicon
In this Letter we investigate boron diffusion as a function of the Fermi-level position in crystalline silicon using ab initio calculations. Based on our results, a new mechanism for B diffusion mediated by Si self-interstitials is proposed. Rather than kick out of B into a mobile channel, we find a direct diffusion mechanism for the boron-interstitial pair for all Fermi-level positions. Our ac...
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 کاملFirst-principles calculations of optical properties: Application to silicon clusters
We have developed an ab initio method to calculate optical properties of crystals, clusters, and surfaces starting from their fully relaxed atomic configurations. The approach allows dealing with systems consisting of up to several hundred atoms per unit cell. We present results for silicon clusters consisting of 20, 60, and 70 atoms. We calculate the optical dielectric response function for cl...
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: 2000
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.61.8155