Octahedral rotations and defect-driven metallicity at the (001) surface of \({\mathrm{CaTiO}}_{3}\)

Vivek, Manali; Goniakowski, Jacek; Santander-Syro, Andres F.; Gabay, Marc

doi:10.1103/PhysRevB.107.045101

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Octahedral rotations and defect-driven metallicity at the (001) surface of \({\mathrm{CaTiO}}_{3}\)

Author(s): Manali Vivek , Jacek Goniakowski , Andrés Santander-Syro , Marc Gabay

Publication date (Electronic): January 3 2023

Journal: Physical Review B

Publisher: American Physical Society (APS)

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Most cited references 49

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Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

G Kresse, J. Furthmüller (1996)

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Projector augmented-wave method

P. Blöchl (1994)

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From ultrasoft pseudopotentials to the projector augmented-wave method

G Kresse, D Joubert (1999)

Physical Review B, 59(3), 1758-1775

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Andrés Santander-Syro: (View ORCID Profile)

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Journal ID (publisher-id): PRBMDO

Title: Physical Review B

Abbreviated Title: Phys. Rev. B

Publisher: American Physical Society (APS)

ISSN (Print): 2469-9950

ISSN (Electronic): 2469-9969

Publication date Created: January 2023

Publication date (Electronic): January 3 2023

Volume: 107

Issue: 4

Article

DOI: 10.1103/PhysRevB.107.045101

SO-VID: 010676bf-d6d3-48f1-a9f7-a984612b9cef

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Octahedral rotations and defect-driven metallicity at the (001) surface of \({\mathrm{CaTiO}}_{3}\)

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UCL: UN SDG 03 Good Health and Well-Being

Most cited references 49

Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

Projector augmented-wave method

From ultrasoft pseudopotentials to the projector augmented-wave method

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