Kim, Seungchul Sinai, Ofer Lee, Chan-Woo Rappe, Andrew M. 2024-01-20T05:30:57Z 2024-01-20T05:30:57Z 2021-09-03 2015-12-17 1098-0121 https://pubs.kist.re.kr/handle/201004/124617 The composition and reconstruction of oxide surfaces can be deterministically controlled via ambient conditions. We demonstrate that such intrinsic alterations can have a crucial effect on the surface dipole and reactivity, even for surfaces with the same crystallographic plane. The surface dipole potential drops of BaTiO3, SrTiO3, LaFeO3, and TiO2 surfaces with various reconstructions and compositions are shown to vary by as much as 5 V, leading to significant variation of the band edge positions at these surfaces. These variations are shown to correlate with the calculated oxygen binding energy, demonstrating how oxide surface reactivity can be substantially manipulated using environmental changes. English AMER PHYSICAL SOC DENSITY-FUNCTIONAL THEORY QUASI-NEWTON METHODS WORK FUNCTION METAL-OXIDES THEORETICAL-MODEL FERMI ENERGY WATER SRTIO3(001) PSEUDOPOTENTIALS (LA,SR)MNO3 Controlling oxide surface dipole and reactivity with intrinsic nonstoichiometric epitaxial reconstructions Article 10.1103/PhysRevB.92.235431 1 PHYSICAL REVIEW B, v.92, no.23 PHYSICAL REVIEW B 92 23 scie scopus 000366731200004 2-s2.0-84950326911 Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Materials Science Physics Article DENSITY-FUNCTIONAL THEORY QUASI-NEWTON METHODS WORK FUNCTION METAL-OXIDES THEORETICAL-MODEL FERMI ENERGY WATER SRTIO3(001) PSEUDOPOTENTIALS (LA,SR)MNO3 reconstructed surface work function band edges surface dipole first-principles calculations