000141793 001__ 141793
000141793 005__ 20181203021722.0
000141793 0247_ $$2doi$$a10.1103/PhysRevB.78.075203
000141793 02470 $$2ISI$$a000259406700050
000141793 02470 $$2DAR$$a13297
000141793 037__ $$aARTICLE
000141793 245__ $$aDefect levels of dangling bonds in silicon and germanium through hybrid functionals
000141793 269__ $$a2008
000141793 260__ $$c2008
000141793 336__ $$aJournal Articles
000141793 520__ $$aDefect levels of dangling bonds in silicon and germanium are determined within their respective band gaps through the use of hybrid density functionals. To validate our approach, we first considered the dangling bond in silicon finding two well-separated defect levels in excellent correspondence with their experimental location. Application to the dangling bond in germanium then yields two very close defect levels lying just above the valence band, which is consistent with the experimental location of the charge neutrality level. The occurrence of negative-U behavior leads to a reduced fraction of neutral dangling bonds, thereby suppressing the electron-spin-resonance activity.
000141793 700__ $$0243561$$aBroqvist, P.$$g169277
000141793 700__ $$aAlkauskas, A.
000141793 700__ $$0241891$$aPasquarello, A.$$g109250
000141793 773__ $$j78$$k7$$q075203$$tPhysical Review B
000141793 909C0 $$0252232$$pCSEA$$xU10186
000141793 909CO $$ooai:infoscience.tind.io:141793$$pSB$$particle
000141793 937__ $$aCSEA-ARTICLE-2008-005
000141793 970__ $$a26/CSEA
000141793 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000141793 980__ $$aARTICLE