Density-functional calculations of defect formation energies using the supercell method: Brillouin-zone sampling
نویسندگان
چکیده
Rights: © 2005 American Physical Society (APS). This is the accepted version of the following article: Shim, Jihye & Lee, Eok-Kyun & Lee, Young Joo & Nieminen, Risto M. 2005. Density-functional calculations of defect formation energies using the supercell method: Brillouin-zone sampling. Physical Review B. Volume 71, Issue 24. 245204/1-7. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.71.245204, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.245204.
منابع مشابه
Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon
The convergence of first-principles supercell calculations for defects in semiconductors is studied with the vacancy in bulk Si as a test case. The ionic relaxations, defect formation energies, and ionization levels are calculated for supercell sizes of up to 216 atomic sites using several k-point meshes in the Brillouin-zone integrations. The energy dispersion, inherent for the deep defect sta...
متن کاملDensity Functional Theory Studies of Defects in the (5,5) Silicon Nanotube
We have performed density functional theory (DFT) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (SiNTs). To this aim, the structures of pristine and defective(5,5) SiNTs have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluat...
متن کاملDensity-functional calculations of defect formation energies using supercell methods: Defects in diamond
Rights: © 2005 American Physical Society (APS). This is the accepted version of the following article: Shim, Jihye & Lee, Eok-Kyun & Lee, Y. J. & Nieminen, Risto M. 2005. Density-functional calculations of defect formation energies using supercell methods: Defects in diamond. Physical Review B. Volume 71, Issue 3. 035206/1-12. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.71.035206, which ...
متن کاملEnergy density in density functional theory: Application to crystalline defects and surfaces
We propose a method for decomposing the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within the density functional theory. The spatial energy density is unique up to a gauge transformation, and we show that unique atomic energies can be calculated by integrating over Bader and charge-neutral volumes for each atom. Nume...
متن کاملA B INITIO CALCULATION OF THE KC1 PHONON FREQUENCIES
We have calculated the phonon frequencies of KC1 along symmetry directions using an approach which is a combination of the frozen phonon and force constants methods. We also calculated Griineisen parameters for all modes at X and L points in the Brillouin zone. Finally, the slope of acoustic dispersion curves around zone center were used to calculate the three independent elastic coefficien...
متن کامل