Tuning mechanical properties, ferroelectric properties and electronic structure in R3c-MgSnO3 by compressive strain: A first-principle study

التفاصيل البيبلوغرافية
العنوان: Tuning mechanical properties, ferroelectric properties and electronic structure in R3c-MgSnO3 by compressive strain: A first-principle study
المؤلفون: Kun-Ren Su, Jia-Jun Tang, Wei-Ling Zhu, Xing-Yuan Chen, Cha-Sen Li, Xiang-Fu Xu, Su-Mei Hu, Guo-Xia Lai, Xiong-Lue Cai
المصدر: Physica B: Condensed Matter. 618:413143
بيانات النشر: Elsevier BV, 2021.
سنة النشر: 2021
مصطلحات موضوعية: 010302 applied physics, Materials science, Strain (chemistry), Phonon, Band gap, 02 engineering and technology, Electronic structure, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Ferroelectricity, Electronic, Optical and Magnetic Materials, Bond length, 0103 physical sciences, Density functional theory, Electrical and Electronic Engineering, Composite material, 0210 nano-technology, Polarization (electrochemistry)
الوصف: The stability, ferroelectricity, and electronic structure of R3c-MgSnO3 and R3c-MgSnO3 under compressive strain were investigated by density functional theory. The calculated phonon frequencies and elastic coefficient indicated that MgSnO3 and MgSnO3 under compressive strain could meet dynamic and mechanical stability. The phonon frequencies, elastic coefficient, and mechanical property have been increased in MgSnO3 under compressive strain, which is explained by the bond length, Bader charge, and electronic structure. The bandgap of R3c-MgSnO3 under compressive strain has been increased to 3.8 eV with an indirect bandgap to enhance optical transparency, which agrees with the experiment. The ferroelectric stability and polarization strength could also be promoted by the compressive strain in MgSnO3. The stability, ferroelectric, mechanical, and photoelectric properties of R3c-MgSnO3 could be controlled by compressive strain.
تدمد: 0921-4526
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::115fb6dd31b77aa0148e7e36a11970fd
https://doi.org/10.1016/j.physb.2021.413143
حقوق: CLOSED
رقم الأكسشن: edsair.doi...........115fb6dd31b77aa0148e7e36a11970fd
قاعدة البيانات: OpenAIRE