Mechanical and electronic properties of NiCo2O4 under high pressure: A first-principles calculation
The mechanical and electronic properties of NiCo2O4 crystal under high pressure are explored based on the density functional theory method. The pressure in the range from 0 to 50GPa is applied to NiCo2O4 and the behaviour concerning electronic properties is studied. The energy band gap of NiCo2O4 gr...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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University of Novi Sad
2023-09-01
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| Series: | Processing and Application of Ceramics |
| Subjects: | |
| Online Access: | https://doiserbia.nb.rs/img/doi/1820-6131/2023/1820-61312303314N.pdf |
| _version_ | 1797641066252337152 |
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| author | Nagarajan Veerappan Padmashri Karthigayan Chandiramouli Ramanathan |
| author_facet | Nagarajan Veerappan Padmashri Karthigayan Chandiramouli Ramanathan |
| author_sort | Nagarajan Veerappan |
| collection | DOAJ |
| description | The mechanical and electronic properties of NiCo2O4 crystal under high pressure are explored based on the density functional theory method. The pressure in the range from 0 to 50GPa is applied to NiCo2O4 and the behaviour concerning electronic properties is studied. The energy band gap of NiCo2O4 gradually decreases from 2.196 eV (0GPa) to 1.785 eV (50GPa). The elastic constants for cubic NiCo2O4 are calculated and bulk, shear and Young’s modulus are further computed. Furthermore, Cauchy’s pressure, Pugh’s criterion and Pois-son’s ratio of NiCo2O4 are calculated and reported under high pressure. The NiCo2O4 exhibits ductile property under high pressure, which is evident from Pugh’s criterion. In addition, hardness and anisotropy factor is also calculated and reported. |
| first_indexed | 2024-03-11T13:40:10Z |
| format | Article |
| id | doaj.art-3cbf32d6473d4f8ebbb18b2e386f2a10 |
| institution | Directory Open Access Journal |
| issn | 1820-6131 2406-1034 |
| language | English |
| last_indexed | 2024-03-11T13:40:10Z |
| publishDate | 2023-09-01 |
| publisher | University of Novi Sad |
| record_format | Article |
| series | Processing and Application of Ceramics |
| spelling | doaj.art-3cbf32d6473d4f8ebbb18b2e386f2a102023-11-02T13:30:51ZengUniversity of Novi SadProcessing and Application of Ceramics1820-61312406-10342023-09-0117331432010.2298/PAC2303314NMechanical and electronic properties of NiCo2O4 under high pressure: A first-principles calculationNagarajan Veerappan0Padmashri Karthigayan1Chandiramouli Ramanathan2School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, IndiaSchool of Mechanical Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, IndiaSchool of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, IndiaThe mechanical and electronic properties of NiCo2O4 crystal under high pressure are explored based on the density functional theory method. The pressure in the range from 0 to 50GPa is applied to NiCo2O4 and the behaviour concerning electronic properties is studied. The energy band gap of NiCo2O4 gradually decreases from 2.196 eV (0GPa) to 1.785 eV (50GPa). The elastic constants for cubic NiCo2O4 are calculated and bulk, shear and Young’s modulus are further computed. Furthermore, Cauchy’s pressure, Pugh’s criterion and Pois-son’s ratio of NiCo2O4 are calculated and reported under high pressure. The NiCo2O4 exhibits ductile property under high pressure, which is evident from Pugh’s criterion. In addition, hardness and anisotropy factor is also calculated and reported.https://doiserbia.nb.rs/img/doi/1820-6131/2023/1820-61312303314N.pdfnico2o4high pressurepugh’s criterionhardnessenergy gap |
| spellingShingle | Nagarajan Veerappan Padmashri Karthigayan Chandiramouli Ramanathan Mechanical and electronic properties of NiCo2O4 under high pressure: A first-principles calculation Processing and Application of Ceramics nico2o4 high pressure pugh’s criterion hardness energy gap |
| title | Mechanical and electronic properties of NiCo2O4 under high pressure: A first-principles calculation |
| title_full | Mechanical and electronic properties of NiCo2O4 under high pressure: A first-principles calculation |
| title_fullStr | Mechanical and electronic properties of NiCo2O4 under high pressure: A first-principles calculation |
| title_full_unstemmed | Mechanical and electronic properties of NiCo2O4 under high pressure: A first-principles calculation |
| title_short | Mechanical and electronic properties of NiCo2O4 under high pressure: A first-principles calculation |
| title_sort | mechanical and electronic properties of nico2o4 under high pressure a first principles calculation |
| topic | nico2o4 high pressure pugh’s criterion hardness energy gap |
| url | https://doiserbia.nb.rs/img/doi/1820-6131/2023/1820-61312303314N.pdf |
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