000201316 001__ 201316
000201316 005__ 20181203023604.0
000201316 0247_ $$2doi$$a10.1103/PhysRevB.89.245306
000201316 022__ $$a1098-0121
000201316 02470 $$2ISI$$a000339049900002
000201316 037__ $$aARTICLE
000201316 245__ $$aMinimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study
000201316 260__ $$bAmerican Physical Society$$c2014$$aCollege Pk
000201316 269__ $$a2014
000201316 300__ $$a9
000201316 336__ $$aJournal Articles
000201316 520__ $$aUsing a density-functional scheme, we study the migration of a single O atom in a (110) plane between two adjacent bond-center sites in bulk Si. The minimum energy migration path is found through the nudged elastic band method within a generalized gradient approximation for the electronic structure. The energy barrier is then also evaluated within a hybrid functional scheme. We achieve for the transition barrier a best estimate of 2.3 eV in the generalized gradient approximation and of 2.7 eV in the hybrid functional scheme, both in fair agreement with the commonly accepted experimental value of 2.53 eV. The transition is characterized by a saddle point which does not occur at the midpoint between the two bond-center sites and by a pattern of displacements extending up to the second nearest-neighbor Si atoms. The atomistic mechanism of oxygen migration is analyzed from three complementary viewpoints involving the evolution of the structure, the Wannier centers, and the single-particle energies and wave functions. The diffusion process can be separated into two distinct parts. In one part, the exchange of the Si atoms in the first-neighbor shell of the diffusing O atom occurs through the formation of a threefold coordinated O center and an overcoordinated Si atom. In the other part, the Si-Si bond flips its position through the creation of occupied and unoccupied Si dangling bonds which give rise to states in the band gap.
000201316 700__ $$0243562$$g185220$$aBinder, Jan Felix
000201316 700__ $$aPasquarello, Alfredo$$g109250$$0241891
000201316 773__ $$j89$$tPhysical Review B$$k24
000201316 909C0 $$xU10186$$0252232$$pCSEA
000201316 909CO $$pSB$$particle$$ooai:infoscience.tind.io:201316
000201316 917Z8 $$x109250
000201316 937__ $$aEPFL-ARTICLE-201316
000201316 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000201316 980__ $$aARTICLE