Is this you? As a journalist, you can create a free Muck Rack account to customize your profile, list your contact preferences, and upload a portfolio of your best work.
Claim your profile
Get in touch with Bart
Contact Bart, search articles and posts on X, monitor coverage, and track replies from one place.
Learn more about Muck RackActions
Is this you?
As a journalist, you can create a free Muck Rack account to customize your profile, list your contact preferences, and upload a portfolio of your best work.Articles
An accurate DFT-1/2 approach for shallow defect states: efficient calculation of donor binding energies in silicon - npj Computational Materials
Abstract Accurate prediction of shallow donor electron binding energies is critical for device modeling, dopant activation, and donor-based quantum technologies. Traditional beyond-DFT approaches are prohibitively expensive for the large supercells needed to capture the extended, hydrogenic wavefunctions, while semi-local DFT underestimates band gaps and suffers from delocalization errors.
Decoupled DFT-$\frac{1}{2}$ method for defect excitation energies
The DFT-12 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond.
Plasmonic effects in the neutralization of slow ions at a metallic surface
Supporting Information Filename Description ctpp202300054-sup-0001-supinfo.pdfPDF document, 447.2 KB Data S1.Supporting Information. REFERENCES 1, , IEEE Trans. Plasma Sci. 2006, 34, 336. 2, , , , , , J. Appl. Phys. 2007, 101, 083710. 3, , , , Surf. Coat. Technol. 2006, 200, 4329. 4, , , Thin Solid Films 2009, 517, 2825. 5, , , , , , , Nucl. Fusion 2018, 58, 076008. 6, , , , , , , Plasma Sources Sci. Technol. 2019, 28, 034002. 7, , , Appl. Phys. Lett. 2003, 82, 529. 8, , J. Appl. Phys. 2005, 97, 043305.
Actions
Is this you?
As a journalist, you can create a free Muck Rack account to customize your profile, list your contact preferences, and upload a portfolio of your best work.Get in touch with Bart
Contact Bart, search articles and posts on X, monitor coverage, and track replies from one place.
Learn more about Muck Rack