Addendum to “Convergence of density and hybrid functional defect calculations for compound semiconductors”
نویسندگان
چکیده
منابع مشابه
Convergence of density and hybrid functional defect calculations for compound semiconductors
Haowei Peng,1 David O. Scanlon,2,3 Vladan Stevanovic,1,4 Julien Vidal,5 Graeme W. Watson,6 and Stephan Lany1 1National Renewable Energy Laboratory, Golden, Colorado 80401, USA 2University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom 3Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campu...
متن کاملDensity-functional calculations of carbon doping in III-V compound semiconductors
This article reports the results of investigations based on local-density-functional theory into the relative formation energies for single substitutional carbon atoms in nine III-V compound semiconductors. The calculations are performed using a supercell formalism derived from the AIMPRO real-space cluster method. Only a very slight trend is discernible down the periodic table. When a metal at...
متن کاملCombining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious, non-interacting KohnSham electrons of density-functional theory (DFT) we systematically study the electronic structure of zinc-blende GaN, ZnO, ZnS and CdS....
متن کاملBasis set convergence of explicitly correlated double-hybrid density functional theory calculations.
The basis set convergence of explicitly correlated double-hybrid density functional theory (DFT) is investigated using the B2GP-PLYP functional. As reference values, we use basis set limit B2GP-PLYP-F12 reaction energies extrapolated from the aug(')-cc-pV(Q+d)Z and aug(')-cc-pV(5+d)Z basis sets. Explicitly correlated double-hybrid DFT calculations converge significantly faster to the basis set ...
متن کاملSelf-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid functional has been proposed (Skone et al., Phys. Rev. B 89:195112, 2014), which allows for a reliable and accurate calculation of material properties using a fully a...
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: 2017
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.96.239903