Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + <i>U</i><sup>d,p</sup> Calculations-Reference-Cited by-同舟云学术

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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + U^d,p Calculations

Published:2022-10-24 Issue:43 Volume:126 Page:18439-18465
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Winczewski Szymon¹^ORCID,Dziedzic Jacek¹²^ORCID,Miruszewski Tadeusz¹,Rybicki Jarosław¹³,Gazda Maria¹^ORCID

Affiliation:

1. Faculty of Applied Physics and Mathematics, Gdansk University of Technology, Narutowicza 11/12, Gdańsk80-233, Poland

2. School of Chemistry, University of Southampton, Highfield, SouthamptonSO17 1BJ, U.K.

3. TASK Computer Centre, Gdansk University of Technology, Narutowicza 11/12, Gdańsk80-233, Poland

Funder

Narodowe Centrum Nauki

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.2c04681

Reference187 articles.

1. Relationship of normal modes of vibration of strontium titanate and its antiferroelectric phase transition at 110°K

2. Lattice-Dynamical Study of the 110°K Phase Transition in SrTiO3

3. The phase transition of strontium titanate

4. X‐Ray Diffractometry of Low‐Temperature Phase Transformations in Strontium Titanate

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1. A Visual Representation for Accurate Local Basis Set Construction and Optimization: A Case Study of SrTiO3 with Hybrid DFT Functionals;Crystals;2024-07-22

2. Reconciling the theoretical and experimental electronic structure of NbO2;Physical Review B;2023-10-24

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