First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure
Mechanical properties and band structure of rhombohedral BiFeO3 nanostructures were studied using density functional theory for different pressures in the range from 0 to 50GPa. The elastic constant of BiFeO3 nanoceramics was determined and different moduli were calculated for various applied pressu...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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University of Novi Sad
2017-06-01
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| Series: | Processing and Application of Ceramics |
| Subjects: | |
| Online Access: | http://www.tf.uns.ac.rs/publikacije/PAC/pdf/PAC%2036%2007.pdf |
| _version_ | 1818994011780677632 |
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| author | Ramanathan Chandiramouli Veerappan Nagarajan |
| author_facet | Ramanathan Chandiramouli Veerappan Nagarajan |
| author_sort | Ramanathan Chandiramouli |
| collection | DOAJ |
| description | Mechanical properties and band structure of rhombohedral BiFeO3 nanostructures were studied using density functional theory for different pressures in the range from 0 to 50GPa. The elastic constant of BiFeO3 nanoceramics was determined and different moduli were calculated for various applied pressures. The bulk (B) and shear (G) modulus show an increasing trend on applied high pressure. The findings of the present work also confirm that the hardness of BiFeO3 increases with the applied pressure. The ductility of BiFeO3 nanostructure increases upon increasing the pressure, which is confirmed from Poisson’s ratio and B/G ratio. The band structure studies were also carried out under high pressure and showed that the band gap decreases upon increase in the applied pressure. |
| first_indexed | 2024-12-20T20:51:10Z |
| format | Article |
| id | doaj.art-ec66eb6041f040d5881c583cbe80fdfa |
| institution | Directory Open Access Journal |
| issn | 1820-6131 2406-1034 |
| language | English |
| last_indexed | 2024-12-20T20:51:10Z |
| publishDate | 2017-06-01 |
| publisher | University of Novi Sad |
| record_format | Article |
| series | Processing and Application of Ceramics |
| spelling | doaj.art-ec66eb6041f040d5881c583cbe80fdfa2022-12-21T19:26:56ZengUniversity of Novi SadProcessing and Application of Ceramics1820-61312406-10342017-06-0111212012610.2298/PAC1702120CFirst-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressureRamanathan Chandiramouli0Veerappan Nagarajan1School of Electrical & Electronics Engineering SASTRA University, Tirumalaisamudram, Thanjavur 613 401, IndiaSchool of Electrical & Electronics Engineering SASTRA University, Tirumalaisamudram, Thanjavur 613 401, IndiaMechanical properties and band structure of rhombohedral BiFeO3 nanostructures were studied using density functional theory for different pressures in the range from 0 to 50GPa. The elastic constant of BiFeO3 nanoceramics was determined and different moduli were calculated for various applied pressures. The bulk (B) and shear (G) modulus show an increasing trend on applied high pressure. The findings of the present work also confirm that the hardness of BiFeO3 increases with the applied pressure. The ductility of BiFeO3 nanostructure increases upon increasing the pressure, which is confirmed from Poisson’s ratio and B/G ratio. The band structure studies were also carried out under high pressure and showed that the band gap decreases upon increase in the applied pressure.http://www.tf.uns.ac.rs/publikacije/PAC/pdf/PAC%2036%2007.pdfBiFeO3nanostructurefirst-principles studiesband gapductilityPoisson’s ratioelastic constant |
| spellingShingle | Ramanathan Chandiramouli Veerappan Nagarajan First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure Processing and Application of Ceramics BiFeO3 nanostructure first-principles studies band gap ductility Poisson’s ratio elastic constant |
| title | First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure |
| title_full | First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure |
| title_fullStr | First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure |
| title_full_unstemmed | First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure |
| title_short | First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure |
| title_sort | first principles studies on band structure and mechanical properties of bifeo3 ceramics under high pressure |
| topic | BiFeO3 nanostructure first-principles studies band gap ductility Poisson’s ratio elastic constant |
| url | http://www.tf.uns.ac.rs/publikacije/PAC/pdf/PAC%2036%2007.pdf |
| work_keys_str_mv | AT ramanathanchandiramouli firstprinciplesstudiesonbandstructureandmechanicalpropertiesofbifeo3ceramicsunderhighpressure AT veerappannagarajan firstprinciplesstudiesonbandstructureandmechanicalpropertiesofbifeo3ceramicsunderhighpressure |