First Principles Study of Phonon Dispersion Curved for Yttrium Nitride

• Authors: N. Yurdasan , S. Gulebaglan , G. Akyuz
• Languages of publication: EN

Abstracts

EN

We present first-principles calculations of the structural and lattice-dynamical properties for cubic yttrium nitride. The ground state properties, such as the lattice constant and the bulk modulus, are calculated using a plane wave pseudopotential method within density functional theory. A linear-response approach to density functional theory is used to derive the phonon frequencies. In this work, we present plane-wave pseudopotential calculations within density functional theory and calculate the phonon frequencies for high symmetry points.

Keywords

EN

71.15.Mb; 63.20.K-

Discipline

• 63.20.K-: Phonon interactions
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2013
• Volume: 123
• Issue: 2
• Pages: 317-319

Dates

published

2013-02

Contributors

author

N. Yurdasan

• Dokuz Eylül University, Faculty of Sciences, Physics Department, 35160 Izmir, Turkey

author

S. Gulebaglan

• Dokuz Eylül University, Faculty of Sciences, Physics Department, 35160 Izmir, Turkey

author

G. Akyuz

• Adnan Menderes University, Faculty of Sciences and Arts, Physics Department, 09100 Aydin, Turkey

References

• [1] M. Kumar, T. Nautiyal, S. Auluck, J. Phys., Condens. Matter 21, 446001 (2009)
• [2] S. Berrah, A. Boukortt, H. Abid, Phys. Ser. 75, 414 (2007)
• [3] M. Ferhat, A. Zaoui, Phys. Rev. B 73, 115107 (2006)
• [4] Y. Xu, W.Y. Ching, Phys. Rev. B 48, 4335 (1993)
• [5] L. Mancera, J.A. Rodriguez, N. Takeuchi, J. Phys., Condens. Matter 15, 2625 (2003)
• [6] C. Stampfl, W. Mannstadt, R. Asahi, A.J. Freeman, Phys. Rev. B 63, 155106 (2001)
• [7] W. De La Cruz, J.A. Diaz, L. Mancera, N. Takeuchi, G. Sato, J. Phys. Chem. Solids 64, 2273 (2003)
• [8] B. Armani, F. El Haj Hassan, Comput. Mater. Sci. 39, 563 (2007)
• [9] K. Inumaru, T. Ohara, S. Yamanaka, Appl. Surf. Sci. 158, 375 (2000)
• [10] S. Yang, D.B. Lewis, I. Wadsworth, J. Cawley, J.S. Brooksadn, W.D. Munz, Surf. Coat. Technol. 131, 228 (2002)
• [11] W.E. Pickett, Comput. Phys. Rep. 9, 115 (1989)
• [12] S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi, http://www.pwscf.org
• [13] J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)
• [14] J.P. Perdew, S. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1992)
• [15] P. Vinet, J. Ferrante, J. Smith, J. Rose, J. Phys. C 19, 467 (1986)
• [16] A.M. Karo, J. Hardy, Phys. Rev. 129, 2024 (1963)
• [17] N. Takeuchi, J. Phys. Rev. B 66, 153405 (2002)
• [18] E. Deligöz, K. Çolakoğlu, Y.Ö. Çiftci, H. Özışık, J. Phys., Condens. Matter 19, 436204 (2007)
• [19] A. Belabbes, A. Zaoui, M. Ferhat, J. Phys., Condens. Matter 20, 415221 (2008)

Identifiers

DOI

10.12693/APhysPolA.123.317