Abstracts Book - IMRC 2018

• SD1-P001
Ab INITIO CALCULATIONS OF VIBRATIONAL PROPERTIES AND
BAND STRUCTURE OF YB6 COMPOUND UNDER PRESSURE
Martin Romero 1 , Raúl Escamilla 2 , Raúl Gomez 1 , Maria Luisa Marquina 1 , Roberto Hinojosa 1 , Jose
Luis Rosas 2
1 Facultad de Ciencias, UNAM, Departamento de fisica, Mexico. 2 Instituto de Investigaciones en
Materiales, Materia condensada, Mexico.
Ab Initio calculations have been performed on compound YB6 [1], to obtain its
vibrational properties and its band structure with CASTEP [2, 3]. The interaction
between the valence electron and the central electron was treated under the
pseudopotential approximation and the plane wave approach (GGA-PW91 and
PBE) [4]. We have obtained the optimization of the energy, the density of phonic
states, the phonon dispersion and the band structure for YB6, under pressure 0
GPa to 50 GPa.
References
[1] Yanchun Zhou, Bin Liu, Huimin Xiang, Zhihai Feng & Zhongping Li, Mater. Res.
Lett., Vol. 3, No. 4, (2015) 210–215,
[2] M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C.
Payne, J. Phys.Condens. Matter 14 (2002) 2717.
[3] W. Kohn, L.J. Sham, Phys. Rev. A 140 (1965) 1133.
[4] M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D.J. Joannopoulos, Rev. Mod.
Phys. 64 (1992) 1045
Acknowledgment:
Partial support for this work was provided by project IA 106117. The authors
want to thank C. Gonzales for their technical support.
Keywords: First-principle, band structure, phonons
Presenting authors email: ralkmy@hotmail.com