B3LYP and B3PW computations of BaSnO3 and BaZrO3 perovskite (001) surfaces

Journal article (2024)

Authors

Roberts I. Eglitis University of Latvia

A. I. Popov None University of Latvia

Ran Jia None University of Latvia, Jilin University

S. P. Kruchinin None National Academy of Sciences of Ukraine

Issam Derkaoui University Sidi Mohammed Ben Abdellah

Mohamed A. Basyooni-M.Kabatas Dynamics of Micro and Nano Systems - Mechanical, Maritime and Materials Engineering

Research Group

Dynamics of Micro and Nano Systems (Mechanical, Maritime and Materials Engineering) (TU Delft)

X-ray diffraction Density functional theory Crystal structure Band gap Perovskites Exchange correlation functionals Mulliken population analysis Electronic band structure Generalized gradient approximations Chemical bonding

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Published Date

2024

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Precision and Microsystems Engineering

Research Group

Dynamics of Micro and Nano Systems

Abstract

By means of the B3LYP and B3PW hybrid exchange-correlation functionals, as it is included in the CRYSTAL computer code, we performed ab initio computations for BaSnO3 and BaZrO3 perovskite (001) surfaces. For BaSnO3 and BaZrO3 perovskite (001) surfaces, with a few exceptions, all atoms of the upper surface layer relax inwards, all atoms of the second surface layer relax outwards, and all third layer atoms, again, relax inwards. The relaxation of BaSnO3 and BaZrO3 (001) surface metal atoms for upper two surface layers, for both BaO and BO2-terminations, as a rule, are considerably larger than the relaxation of relevant oxygen atoms. The BaO (1.30 eV) and ZrO2-terminated (1.31 eV) BaZrO3 (001) surface energies are almost equal. The BaZrO3 perovskite BaO (4.82 eV) and ZrO2-terminated (4.48 eV) (001) surface Г-Г band gaps are reduced regarding the respective bulk Г-Г band gap value (4.93 eV). The B–O chemical bond populations in BaSnO3 and BaZrO3 perovskite bulk always are smaller than near their SnO2 and ZrO2-terminated (001) surfaces, respectively.

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