Version 1
: Received: 1 August 2024 / Approved: 2 August 2024 / Online: 2 August 2024 (10:27:21 CEST)
How to cite:
Güldal, S. Structural, Elastic, and Electronic Properties of Y(1-xSrxTiO3 (x=0.01, 0.10, 0.50, 0.99) by Means of Density Functional Theory. Preprints2024, 2024080115. https://doi.org/10.20944/preprints202408.0115.v1
Güldal, S. Structural, Elastic, and Electronic Properties of Y(1-xSrxTiO3 (x=0.01, 0.10, 0.50, 0.99) by Means of Density Functional Theory. Preprints 2024, 2024080115. https://doi.org/10.20944/preprints202408.0115.v1
Güldal, S. Structural, Elastic, and Electronic Properties of Y(1-xSrxTiO3 (x=0.01, 0.10, 0.50, 0.99) by Means of Density Functional Theory. Preprints2024, 2024080115. https://doi.org/10.20944/preprints202408.0115.v1
APA Style
Güldal, S. (2024). Structural, Elastic, and Electronic Properties of Y(1-xSrxTiO3 (x=0.01, 0.10, 0.50, 0.99) by Means of Density Functional Theory. Preprints. https://doi.org/10.20944/preprints202408.0115.v1
Chicago/Turabian Style
Güldal, S. 2024 "Structural, Elastic, and Electronic Properties of Y(1-xSrxTiO3 (x=0.01, 0.10, 0.50, 0.99) by Means of Density Functional Theory" Preprints. https://doi.org/10.20944/preprints202408.0115.v1
Abstract
The perovskite crystal structure has garnered significant attention due to its unique properties and potential applications. Particularly, YTiO3 is a ferromagnetic Mott insulator with strong electron correlation effects and orbital ordering, so it is a good candidate for electronic applications. In this research, we investigate the structural, elastic, and electronic properties of Y1-xSrxTiO3 (x=0.01, 0.10, 0.50, 0.99) perovskites within the Pm3m space group using density functional theory (DFT) to improve mechanical properties while preserving electronic properties. Initial geometry optimizations were performed using the GGA-PBE functional with a 6×6×6 Monkhorst-Pack k-point mesh. The study utilized the CASTEP code with ultrasoft pseudopotentials for DFT calculations. Complete structural relaxations were achieved, and the elastic constants which confirm the mechanical stability of the materials were determined using the finite strain theory. The electronic properties were analyzed through band structure and partial density of states (PDOS) calculations. Despite variations in band structures due to Sr doping, no bandgap was observed, indicating the metallic nature of the compounds. The study highlights that p and d orbitals are predominant in electronic states. The findings suggest that Sr doping significantly influences the elastic properties, making these materials potentially valuable for various applications requiring robust mechanical properties.
Keywords
Perovskite; YTiO3; Density Functional Theory; Elastic Properties; Electronic Structure; Mechanical Properties; Band structure
Subject
Physical Sciences, Theoretical Physics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
