Geometric and electric properties of graphitic carbon nitride sheet with embedded single manganese atom under bi-axial tensile strain

Current Applied Physics

Volumn 16, Issue 8, 2016, Pages 809-815

  Abdullahi, Yusuf Zuntu ^a,b   Yoon, Tiem Leong ^a   Halim, Mohd Mahadi ^a   Hashim, Md Roslan ^a   Mat Jafri, Mohd Zubir ^a   Leng, Lim Thong ^c  

^a SCHOOL OF PHYSICS   (Malaysia)

^b KADUNA STATE UNIVERSITY   (Nigeria)

^c MULTIMEDIA UNIVERSITY   (Malaysia)

Author keywords

Density functional theory; Electronic properties; Geometric; Heptazine; Mn embedment

Indexed keywords

ATOMS; BINDING ENERGY; BINS; CARBON; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ENERGY GAP; GEOMETRY; MAGNETIC SEMICONDUCTORS; MANGANESE; NITROGEN; PRASEODYMIUM COMPOUNDS;

AXIAL TENSILE STRAIN; GENERALIZED GRADIENT APPROXIMATIONS; GEOMETRIC; GRAPHITIC CARBON NITRIDES; HEPTAZINE; PROJECTED DENSITY OF STATE; STRUCTURAL DISTORTIONS; SYMMETRIC DEFORMATION;

TENSILE STRAIN;

EID: 84966349627     PISSN: 15671739     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cap.2016.04.019     Document Type: Article

References (35)

1. Y. Zheng, J. Liu, J. Liang, M. Jaroniec, and S.Z. Qiao Energy Environ. Sci. 5 2012 6717
2. G. Algara-Siller, N. Severin, S.Y. Chong, T. Björkman, R.G. Palgrave, A. Laybourn, M. Antonietti, Y.Z. Khimyak, A.V. Krasheninnikov, and J.P. Rabe Angew. Chem. Int. Ed. 126 2014 7580
3. A.Y. Liu, and M.L. Cohen Science 245 1989 841
4. M.L. Cohen Phys. Rev. B 32 1985 7988
5. D.M. Teter, and R.J. Hemley Science 271 1996 53
6. E. Kroke, M. Schwarz, E. Horath-Bordon, P. Kroll, B. Noll, and A.D. Norman New J. Chem. 26 2002 508
7. V.N. Khabashesku, J.L. Zimmerman, and J.L. Margrave Chem. Mater. 12 2000 3264
8. Y. Xu, and S.-P. Gao Int. J. Hydrogen Energy 37 2012 11072
9. J.S. Lee, X. Wang, H. Luo, and S. Dai Adv. Mater. 22 2010 1004
10. A. Du, S. Sanvito, and S.C. Smith Phys. Rev. Lett. 108 2012 197207
11. X. Li, S. Zhang, and Q. Wang Phys. Chem. Chem. Phys. 15 2013 7142
12. M. Rahman, Y.Z. Abdullahi, A. Shuaibu, S. Abubakar, H. Zainuddin, R. Muhida, H. Setiyanto, and J. Comput Theor. Nanosci. 12 2015 1995
13. Y.Z. Abdullahi, M. Rahman, S. Abubakar, and H. Setiyanto Quantum Matter 4 2015 430
14. J. Tian, Q. Liu, A.M. Asiri, A.O. Al-Youbi, and X. Sun Anal. Chem. 85 2013 5595
15. P. Niu, L. Zhang, G. Liu, and H.M. Cheng Adv. Funct. Mater. 22 2012 4763
16. N. Fechler, G.A. Tiruye, R. Marcilla, and M. Antonietti RSC Adv. 4 2014 26981
17. K. Sridharan, P. Sreekanth, T.J. Park, and R. Philip J. Phys. Chem. C 119 2015 16314
18. S. Tonda, S. Kumar, S. Kandula, and V. Shanker J. Mater. Chem. A 2 2014 6772
19. D. Ghosh, G. Periyasamy, B. Pandey, and S.K. Pati J. Mater. Chem. C 2 2014 7943
20. E. Scalise, M. Houssa, G. Pourtois, V. Afanas'ev, and A. Stesmans Nano Res. 5 2012 43
21. S. Zuluaga, L.-H. Liu, N. Shafiq, S.M. Rupich, J.-F. Veyan, Y.J. Chabal, and T. Thonhauser Phys. Chem. Chem. Phys. 17 2015 957
22. S.M. Aspera, H. Kasai, and H. Kawai Surf. Sci. 606 2012 892
23. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
24. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, and I. Dabo J. Phys. Condens. Matter 21 2009 395502
25. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
26. D. Vanderbilt Phys. Rev. B 41 1990 7892
27. N. Marzari, D. Vanderbilt, A. De Vita, and M. Payne Phys. Rev. Lett. 82 1999 3296
28. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
29. M. Cococcioni, and S. De Gironcoli Phys. Rev. B 71 2005 035105
30. M. Asadpour, S. Malakpour, M. Faghihnasiri, and B. Taghipour Solid State Commun. 212 2015 46
31. P.O. Löwdin J. Chem. Phys. 18 1950 365
32. W. Wei, and T. Jacob Phys. Rev. B 87 2013 085202
33. Z. Chen, J. He, P. Zhou, J. Na, and L. Sun Comput. Mater. Sci. 110 2015 102
34. A. AlZahrani Phyisca B 407 2012 992
35. A. Kokalj Comput. Mater. Sci. 28 2003 155