Ahn, Kiyong Chung, Yong-Chae Yoon, Kyung Joong Son, Ji-Won Kim, Byung-Kook Lee, Hae-Weon Lee, Jong-Ho 2024-01-20T10:32:16Z 2024-01-20T10:32:16Z 2021-09-05 2014-02 1385-3449 https://pubs.kist.re.kr/handle/201004/127150 By first-principles calculations using the projector-augmented-wave (PAW) method, the oxygen vacancy formation energy of gadolinium-doped ceria (GDC) is calculated as a function of lattice strain comprising the range from compressive (-1.5 %) to dilative (1.5 %) strain. Employing the generalized gradient approximation (GGA) for the exchange correlation potential and including the strong on-site Coulombic repulsion U, the calculations are performed within the (GGA) + U formalism. For simplicity of interpretation, all calculations are carried out based on the assumption that structural relaxation in GDC occurred under isotropic strain states. According to the calculation of the energetics of vacancy formation, the formation energy shows the lowest value at dilative strain conditions, where the lattice structure is in the loosest state. Furthermore, the generated oxygen vacancy has a preferred migration path that is mainly controlled by the neighboring cation configuration. English SPRINGER YTTRIA-STABILIZED ZIRCONIA IONIC-CONDUCTIVITY ELECTRICAL-PROPERTIES ELECTROCHEMICAL PROPERTIES FILMS OXIDE CEO2 1ST-PRINCIPLES ELECTROLYTES SIMULATION Lattice-strain effect on oxygen vacancy formation in gadolinium-doped ceria Article 10.1007/s10832-013-9844-6 1 JOURNAL OF ELECTROCERAMICS, v.32, no.1, pp.72 - 77 JOURNAL OF ELECTROCERAMICS 32 1 72 77 scie scopus 000333026000009 2-s2.0-84896489250 Materials Science, Ceramics Materials Science Article YTTRIA-STABILIZED ZIRCONIA IONIC-CONDUCTIVITY ELECTRICAL-PROPERTIES ELECTROCHEMICAL PROPERTIES FILMS OXIDE CEO2 1ST-PRINCIPLES ELECTROLYTES SIMULATION Strain GDC Ionic conductivity Vacancy Density functional theory