Identifying Highly Stable Structures of ABX(3) Compounds: Cases of CaTiO3 and CsGeCl3 Perovskites

Saad M. Alqahtani; Abduljabar Q. Alsayoud; Fahhad H. Alharbi

doi:10.1109/ICREGA50506.2021.9388217

Identifying Highly Stable Structures of ABX(3) Compounds: Cases of CaTiO3 and CsGeCl3 Perovskites

Saad M. Alqahtani, Abduljabar Q. Alsayoud, Fahhad H. Alharbi

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

Perovskites are just part of ABX3 materials class, which are considered promising materials for renewable energy and many other applications. In order to perform applicable high-throughput computations for this class of materials, it is fundamentally important to identify the most stable structural phase, which is not necessarily perovskite class. Also, the method of structural optimization has to be adequately efficient and reliable to be employed in screening of vast materials space. In this work, we demonstrate an approach to identify highly stable structures of ABX3 materials applied to CaTiO3 and CsGeCl3 using density functional theory (DFT) incorporated with the Standard Solid-State Pseudopotentials (SSSP) precision library and random sampling. First, supercells of each compound with 40 atoms are constructed in the ideal simple-cubic structure based on their Shannon's ionic radii. After that, we generated 10 supercells in the similar crystal symmetry. Then, these supercells are randomly distorted and are used as initial speculations to identify the stable structure of each compound. It is found that the highly stable structure of CaTiO3 is perovskite in Pnma (#62) spacegroup while it is non-perovskite in P1 (#1) spacegroup for CsGeCl3.

Original language	English (US)
Title of host publication	2021 6th International Conference on Renewable Energy: Generation and Applications (ICREGA)
Publisher	IEEE
Pages	29-32
Number of pages	4
ISBN (Print)	9781728183015
DOIs	https://doi.org/10.1109/ICREGA50506.2021.9388217
State	Published - 2021
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2021-08-19
Acknowledgements: The Ministry of Education in the Kingdom of Saudi Arabia is acknowledged for the financial support by the Research and Development Office (RDO). For computing time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1109/ICREGA50506.2021.9388217

Cite this

@inproceedings{be545881226048d1813464fe0118a88e,

title = "Identifying Highly Stable Structures of ABX(3) Compounds: Cases of CaTiO3 and CsGeCl3 Perovskites",

abstract = "Perovskites are just part of ABX3 materials class, which are considered promising materials for renewable energy and many other applications. In order to perform applicable high-throughput computations for this class of materials, it is fundamentally important to identify the most stable structural phase, which is not necessarily perovskite class. Also, the method of structural optimization has to be adequately efficient and reliable to be employed in screening of vast materials space. In this work, we demonstrate an approach to identify highly stable structures of ABX3 materials applied to CaTiO3 and CsGeCl3 using density functional theory (DFT) incorporated with the Standard Solid-State Pseudopotentials (SSSP) precision library and random sampling. First, supercells of each compound with 40 atoms are constructed in the ideal simple-cubic structure based on their Shannon's ionic radii. After that, we generated 10 supercells in the similar crystal symmetry. Then, these supercells are randomly distorted and are used as initial speculations to identify the stable structure of each compound. It is found that the highly stable structure of CaTiO3 is perovskite in Pnma (#62) spacegroup while it is non-perovskite in P1 (#1) spacegroup for CsGeCl3.",

author = "Alqahtani, {Saad M.} and Alsayoud, {Abduljabar Q.} and Alharbi, {Fahhad H.}",

note = "KAUST Repository Item: Exported on 2021-08-19 Acknowledgements: The Ministry of Education in the Kingdom of Saudi Arabia is acknowledged for the financial support by the Research and Development Office (RDO). For computing time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

year = "2021",

doi = "10.1109/ICREGA50506.2021.9388217",

language = "English (US)",

isbn = "9781728183015",

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publisher = "IEEE",

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T1 - Identifying Highly Stable Structures of ABX(3) Compounds: Cases of CaTiO3 and CsGeCl3 Perovskites

AU - Alqahtani, Saad M.

AU - Alsayoud, Abduljabar Q.

AU - Alharbi, Fahhad H.

N1 - KAUST Repository Item: Exported on 2021-08-19 Acknowledgements: The Ministry of Education in the Kingdom of Saudi Arabia is acknowledged for the financial support by the Research and Development Office (RDO). For computing time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia. This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2021

Y1 - 2021

N2 - Perovskites are just part of ABX3 materials class, which are considered promising materials for renewable energy and many other applications. In order to perform applicable high-throughput computations for this class of materials, it is fundamentally important to identify the most stable structural phase, which is not necessarily perovskite class. Also, the method of structural optimization has to be adequately efficient and reliable to be employed in screening of vast materials space. In this work, we demonstrate an approach to identify highly stable structures of ABX3 materials applied to CaTiO3 and CsGeCl3 using density functional theory (DFT) incorporated with the Standard Solid-State Pseudopotentials (SSSP) precision library and random sampling. First, supercells of each compound with 40 atoms are constructed in the ideal simple-cubic structure based on their Shannon's ionic radii. After that, we generated 10 supercells in the similar crystal symmetry. Then, these supercells are randomly distorted and are used as initial speculations to identify the stable structure of each compound. It is found that the highly stable structure of CaTiO3 is perovskite in Pnma (#62) spacegroup while it is non-perovskite in P1 (#1) spacegroup for CsGeCl3.

AB - Perovskites are just part of ABX3 materials class, which are considered promising materials for renewable energy and many other applications. In order to perform applicable high-throughput computations for this class of materials, it is fundamentally important to identify the most stable structural phase, which is not necessarily perovskite class. Also, the method of structural optimization has to be adequately efficient and reliable to be employed in screening of vast materials space. In this work, we demonstrate an approach to identify highly stable structures of ABX3 materials applied to CaTiO3 and CsGeCl3 using density functional theory (DFT) incorporated with the Standard Solid-State Pseudopotentials (SSSP) precision library and random sampling. First, supercells of each compound with 40 atoms are constructed in the ideal simple-cubic structure based on their Shannon's ionic radii. After that, we generated 10 supercells in the similar crystal symmetry. Then, these supercells are randomly distorted and are used as initial speculations to identify the stable structure of each compound. It is found that the highly stable structure of CaTiO3 is perovskite in Pnma (#62) spacegroup while it is non-perovskite in P1 (#1) spacegroup for CsGeCl3.

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U2 - 10.1109/ICREGA50506.2021.9388217

DO - 10.1109/ICREGA50506.2021.9388217

M3 - Conference contribution

SN - 9781728183015

SP - 29

EP - 32

BT - 2021 6th International Conference on Renewable Energy: Generation and Applications (ICREGA)

PB - IEEE

ER -

Identifying Highly Stable Structures of ABX(3) Compounds: Cases of CaTiO3 and CsGeCl3 Perovskites

Abstract

Bibliographical note

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