IJSTR

International Journal of Scientific & Technology Research

IJSTR@Facebook IJSTR@Twitter IJSTR@Linkedin
Home About Us Scope Editorial Board Blog/Latest News Contact Us
CALL FOR PAPERS
AUTHORS
DOWNLOADS
CONTACT
QR CODE
IJSTR-QR Code

IJSTR >> Volume 5 - Issue 9, September 2016 Edition



International Journal of Scientific & Technology Research  
International Journal of Scientific & Technology Research

Website: http://www.ijstr.org

ISSN 2277-8616



Electronic And Optical Properties Of Tib Compound: Ab Initio Simulations

[Full Text]

 

AUTHOR(S)

Md. Lokman Ali, Md. Zahidur Rahaman

 

KEYWORDS

First principle calculations, monoboride, electronic properties, optical properties.

 

ABSTRACT

We have investigated the electronic and optical properties of TiB monoboride using the density functional theory within the generalized gradient approximation (GGA) for exchange and correlation. Ground state properties such as lattice constant, cell volume and bulk modulus are calculated. The optimized lattice constant is in good agreement with the experimental and available theoretical results. The band structure and density of states (DOS) have been calculated along high symmetry directions in the first brillouin zone. The calculated band structure predicts that the TiB compound is metal. Further the features of optical properties such as reflectivity, absorption, refractive index, dielectric function, conductivity, loss function are obtained and discussed. All these calculations have been carried out using CASTEP computer code. This is the first theoretical prediction of these properties.

 

REFERENCES

[1] J. Cao, L Geng, M Naka, J. Am. Ceram. Soc. 89 (2006) 3836.

[2] C. J. Boehlert, S. tamirisakandala, W. A. Curtin, D. B. Miracle, J. Scr. Mater. 61 (2009) 245.

[3] R. B. Kaner, J.J. Gilman, S.H. Tolbert, Science 308 (2005) 1268.

[4] J. B. Levine, S.H. Tolbert, R.B. Kaner, Adv. Funct. Mater 19 (2009) 3519.

[5] M. Sagawa, S. Fujimura, N. tagawa, H. Yamamoto, Y. Mastsuura, J. Appl. Phys. 55 (1984) 2083.

[6] S. Jin, H. Mavoori, C. Bower, R.B. Van Dover, Nature 411 (2001) 563.

[7] S.L. Bud’ ko, G. Lapertot, C. Petrovic, C. E. Cunningham, N. Anderson, P.C. Canfield, Phys. Rev. Lett. 86 (2001) 1877.

[8] H.B. Feng, Y. Zhou, D.C. Jia, Q.C. Meng, J.C. Rao, Cryst. Growth Des. 6 (2006) 1626.

[9] K.B. Panda, K.S.R. Chandran, Acta Mater. 54 (2006) 1641.

[10] N.M. Tikekar, K.S.R. Chandran, A. Sanders, Scr. Mater. 57 (2007) 273.
[11] W.P. Pearson, Hand book of Lattice Spacing and Structures of Metals and
Alloys,Pergamon,NewYork,NY,1967.

[12] F.W. Glazer, B.Post, Trans. Am.Inst. Min. Metall.Eng.197 (1953)1117.

[13] H. Nowotny, E.Rudy ,F.Benesovsky, Chem. Verw.TeileandererWiss.91(1960)963.

[14] O.I. Shulishova, I.A.Shcherbak,Inorg.Mater.3(1967)1304.

[15] E.V. Clougherty, L.Kaufman,(Technical Documentary Report no. RTD-TDR-63-4096), Man Labs, Inc., MA,1963.

[16] W. Kohn, L.J. Sham, Phys.Rev. A 140 (1965) 113.

[17] M.D. Segall, P.J.D. Lindan, M.J. Probart, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J.
Phys. Condens. Matter 14 (2002) 2717.

[18] J.P. Perdew, K. Burke, M. Ernzerhoff, Phys. Rev. Lett. 77 (1996) 3865.

[19] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13 (1976) 5188.

[20] T.H. Fischer, J. Geophys. Res. 83 (1978) 1257.

[21] D. Vanderbit, Phys. Rev. B 41 (1990) 7892.

[22] P. Ehrlich, Z. Anorg. Chem. 259 (1949) 1.

[23] Bo Huang, Yong-Hua Duan, Wen-Cheng Hu, Yong sun, Shuai Chen, Ceramic International 41 (2015) 6831-6843.

[24] Y.H. Duan, Y. Sun, M.J. Peng, Z.Z. Guo, Solid state Sciences 13 (2011) 455-459.

[25] Na Sun, Xinyu Zhang, Jiaqian Qin, Jinliang Ning, Suhong Zhang, Shunxing Liang, Mingzhen
Ma, and Riping Liu, JOURNAL OF APPLIED PHYSICS, http://dx.doi.org/10.1063/1.4867221(2014).

[26] R.S. Mulliken, J. Chem. Phys. 23 (1955) p. 1833.

[27] Y. Cao, J.C. Zhu, Y. Liu, Z.S. Nong, Z.H. Lai, Compt. Mater. Sci. 69 (2013) 40.

[28] M.D. Segall, R. Shah, C.J. Pickard and M.C. Payne, Phys. Rev. B 54 (1996) p. 16317.

[29] Materials Studio CASTEP manual_Accelrys, 2010. Pp. 261-262. .

[30] M.A. Hossain, M.S. Ali, A.K.M.A. Islam, Eur. Phys. J. B (2012) 85: 396.

[31] J. Sun, X.F. Zhou, Y.X. Fan, J. Chen, H.T. Wang, Phys. Rev. B 73 (2006) 045108– 045110.