000171096 001__ 171096
000171096 005__ 20180913060924.0
000171096 0247_ $$2doi$$a10.1103/PhysRevB.84.075207
000171096 02470 $$2ISI$$a000293774400005
000171096 037__ $$aARTICLE
000171096 245__ $$aAssessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs
000171096 269__ $$a2011
000171096 260__ $$c2011
000171096 336__ $$aJournal Articles
000171096 520__ $$aThe accuracy of nonscreened and screened hybrid functionals for the calculation of defect levels within the band gap is assessed for the As antisite in GaAs, the nature of which is well characterized experimentally. A set of functionals differing by the fraction of nonlocal Fock exchange or by the screening length are examined. The +2/+1 and the +1/0 charge transition levels as determined with any of the considered functionals line up when referred to the average electrostatic potential, with a defect-level separation in fair agreement with the experimental value. When the band gap is well reproduced, the calculated defect levels are found within 0.2 eV of the experimental levels. The use of the theoretical rather than the experimental lattice constant for the bulk host is found to affect the defect levels by less than 0.1 eV.
000171096 6531_ $$aSchottky-Barrier Formation
000171096 6531_ $$aElectronic-Structure
000171096 6531_ $$aIdentification
000171096 6531_ $$aEnergies
000171096 6531_ $$aEl2
000171096 700__ $$0243563$$aKomsa, Hannu-Pekka$$g196801
000171096 700__ $$0241891$$aPasquarello, Alfredo$$g109250
000171096 773__ $$j84$$q-$$tPhysical Review B
000171096 909C0 $$0252232$$pCSEA$$xU10186
000171096 909CO $$ooai:infoscience.tind.io:171096$$pSB$$particle
000171096 917Z8 $$x109250
000171096 937__ $$aEPFL-ARTICLE-171096
000171096 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000171096 980__ $$aARTICLE