Kim, Sae-Jin Lee, Joohwi Lee, Seung-Cheol Park, Chan Hwang, Cheol Seong Choi, Jung-Hae 2024-01-20T15:06:10Z 2024-01-20T15:06:10Z 2021-09-04 2012-03 1862-6254 https://pubs.kist.re.kr/handle/201004/129499 The migration barrier energies of the nitrogen atom and N2 molecule, and the activation barriers for the dissociation and formation of N2 in Ge2Sb2Te5 were calculated by ab-initio methods. Various transition and metastable states were found along the migration pathway. Migration barrier energies up to 1.19 eV for the nitrogen atom suggest that it is difficult for it to move from one site to any other site or diffuse out from Ge2Sb2Te5 although doped nitrogen is energetically less stable with respect to N2 in vacuum. N2 in Ge2Sb2Te5 was hardly expected to dissociate into nitrogen atoms and vice versa. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) English WILEY-BLACKWELL TOTAL-ENERGY CALCULATIONS ELASTIC BAND METHOD WAVE BASIS-SET SADDLE-POINTS PATHS Migration of nitrogen in hexagonal Ge2Sb2Te5: An ab-initio study Article 10.1002/pssr.201105516 1 PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, v.6, no.3, pp.108 - 110 PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS 6 3 108 110 scie scopus 000300768700010 2-s2.0-84863149760 Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Materials Science Physics Article TOTAL-ENERGY CALCULATIONS ELASTIC BAND METHOD WAVE BASIS-SET SADDLE-POINTS PATHS ab-initio calculations Ge2Sb2Te5 doping defect migration