First-principle studies of properties of ternary layered M2PbC (M=Ti, Zr and Hf)
This work investigates the structural, electronic, mechanical, and optical properties of nanolaminated M2PbC (M = Ti, Zr and Hf) compounds using the first-principles method based on the density functional theory. Geometrical optimization of the unit cell is in good agreement with the available exper...
| Main Authors: | , , , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2013
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| Online Access: | https://hdl.handle.net/10356/97016 http://hdl.handle.net/10220/13096 |
| _version_ | 1826120727651155968 |
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| author | Qian, Xukun Wang, Ning Li, Yuxiang Zhou, Yuan Wu, Huaxia Li, Yibin He, Xiaodong |
| author2 | School of Materials Science & Engineering |
| author_facet | School of Materials Science & Engineering Qian, Xukun Wang, Ning Li, Yuxiang Zhou, Yuan Wu, Huaxia Li, Yibin He, Xiaodong |
| author_sort | Qian, Xukun |
| collection | NTU |
| description | This work investigates the structural, electronic, mechanical, and optical properties of nanolaminated M2PbC (M = Ti, Zr and Hf) compounds using the first-principles method based on the density functional theory. Geometrical optimization of the unit cell is in good agreement with the available experimental data. These three compounds are mechanically stable estimated by the individual elastic constants. The calculated shear-modulus of Zr2PbC is 67 GPa, which is the minimum value among all MAX phases so far and is attributed to the weak Zr–Pb bond. The band structure shows that all three materials are electrically conductive. The electronic structure discloses that the density of state at the Fermi level (Ef) mainly originates from M d states and there are M d-C p and M d-Pb p hybridizations below Ef. The hybridization peak of M d-C p lies in lower energy range and the M d-C p bond is stronger than M d-Pb p bond. The charge density distribution shows that the M and C atoms form a strong M–C–M covalently bonded chain. Finally, the optical properties are discussed. |
| first_indexed | 2024-10-01T05:21:10Z |
| format | Journal Article |
| id | ntu-10356/97016 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T05:21:10Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | ntu-10356/970162020-06-01T10:13:35Z First-principle studies of properties of ternary layered M2PbC (M=Ti, Zr and Hf) Qian, Xukun Wang, Ning Li, Yuxiang Zhou, Yuan Wu, Huaxia Li, Yibin He, Xiaodong School of Materials Science & Engineering This work investigates the structural, electronic, mechanical, and optical properties of nanolaminated M2PbC (M = Ti, Zr and Hf) compounds using the first-principles method based on the density functional theory. Geometrical optimization of the unit cell is in good agreement with the available experimental data. These three compounds are mechanically stable estimated by the individual elastic constants. The calculated shear-modulus of Zr2PbC is 67 GPa, which is the minimum value among all MAX phases so far and is attributed to the weak Zr–Pb bond. The band structure shows that all three materials are electrically conductive. The electronic structure discloses that the density of state at the Fermi level (Ef) mainly originates from M d states and there are M d-C p and M d-Pb p hybridizations below Ef. The hybridization peak of M d-C p lies in lower energy range and the M d-C p bond is stronger than M d-Pb p bond. The charge density distribution shows that the M and C atoms form a strong M–C–M covalently bonded chain. Finally, the optical properties are discussed. 2013-08-15T06:07:39Z 2019-12-06T19:37:55Z 2013-08-15T06:07:39Z 2019-12-06T19:37:55Z 2012 2012 Journal Article Qian, X., Wang, N., Li, Y., Zhou, Y., Wu, H., Li, Y.,& He, X. (2012). First-principle studies of properties of ternary layered M2PbC (M=Ti, Zr and Hf). Computational Materials Science, 65377-382. https://hdl.handle.net/10356/97016 http://hdl.handle.net/10220/13096 10.1016/j.commatsci.2012.08.004 en Computational materials science |
| spellingShingle | Qian, Xukun Wang, Ning Li, Yuxiang Zhou, Yuan Wu, Huaxia Li, Yibin He, Xiaodong First-principle studies of properties of ternary layered M2PbC (M=Ti, Zr and Hf) |
| title | First-principle studies of properties of ternary layered M2PbC (M=Ti, Zr and Hf) |
| title_full | First-principle studies of properties of ternary layered M2PbC (M=Ti, Zr and Hf) |
| title_fullStr | First-principle studies of properties of ternary layered M2PbC (M=Ti, Zr and Hf) |
| title_full_unstemmed | First-principle studies of properties of ternary layered M2PbC (M=Ti, Zr and Hf) |
| title_short | First-principle studies of properties of ternary layered M2PbC (M=Ti, Zr and Hf) |
| title_sort | first principle studies of properties of ternary layered m2pbc m ti zr and hf |
| url | https://hdl.handle.net/10356/97016 http://hdl.handle.net/10220/13096 |
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