Electronic Properties of Tin Telluride: a First Principles Study

Автор(ы) G. Sharma1, P. Bhambhani1, N. Munjal1, V. Sharma2 , B.K. Sharma3

1 Department of Physics, Banasthali University, Banasthali, 304022, India

2 School of Physics and DST/NRF Centre of Excellence in Strong Materials, University of the Witwatersrand, Johannesburg, 2050 South Africa

3 Department of Physics, University of Rajasthan, Jaipur, 302005, India

Е-mail gsphysics@gmail.com
Выпуск Том 3, Год 2011, Номер 1, Part 2
Даты Received 04 February 2011, in final form 29 April 2011, published online 08 May 2011
Ссылка G. Sharma, P. Bhambhani, N. Munjal, J. Nano- Electron. Phys. 3 No1, 341 (2011)
PACS Number(s) 71.15.Ap,71.15.Dx,71.15.Mb,71.20.Nr
Ключевые слова SnTe, Electron momentum density, IV-VI semiconductor, LCAO method.
In this paper, using the linear combination of atomic orbitals (LCAO) method, the electronic structure and ground state properties of the IV-VI semiconductor, SnTe are reported. To study the electron momentum density, autocorrelation function, the ab initio calculations are performed within the exchange scheme of Becke and the correlation energy functional of Perdew-Burke-Ernzerhof (PBE). The calculated Compton profiles are used to discuss the electronic properties of the SnTe. On the basis of equal-valence-electron-density profiles and valence-electron charge-density maps, we examined the nature of bonding in this compound. Our study suggests that SnTe shows more ionicity in comparison to GeTe, which is found to be in agreement with earlier data.

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