First Principles Study of Structural and Elastic Properties of BaWO4 Scheelite Phase Structure under Pressure
In this paper, we investigated the athermal pressure
behavior of the structural and elastic properties of scheelite BaWO4
phase up to 7 GPa using the ab initio pseudo-potential method. The
calculated lattice parameters pressure relation have been compared
with the experimental values and found to be in good agreement with
these results. Moreover, we present for the first time the investigation
of the elastic properties of this compound using the density functional
perturbation theory (DFPT). It is shown that this phase is
mechanically stable up to 7 GPa after analyzing the calculated elastic
constants. Other relevant quantities such as bulk modulus, pressure
derivative of bulk modulus, shear modulus; Young’s modulus,
Poisson’s ratio, anisotropy factors, Debye temperature and sound
velocity have been calculated. The obtained results, which are
reported for the first time to the best of the author’s knowledge, can
facilitate assessment of possible applications of the title material.
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Phys. Res. A 520 (2004) 108.
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V. Babin, A. Stolovich, S. Zazubovich, and M. Bacci, J. of
Luminescence 1136 (2000) 87.
[9] M. Nikl, P. Bohacek, N. Mihokova, N. Solovieva, A. Vedda, M. Martini,
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Jiang, D.G. Ran, S.Q. Sun, H.R. Xia, R.I. Boughton, Journal of Applied
Physics 98 (2005) 013542.
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Communications 130 (2004) 203.
[16] D. Errandonea, J. Pellicer-Porres, F. J. Manjón, A. Segura, Ch. Ferrer-
Roca, R. S. Kumar, O. Tschauner, J. López-Solano, P. Rodríguez-
Hernández, S. Radescu, A. Mujica, A. Muñoz, and G. Aquilanti.
Physical Review B 73 (2006) 224103.
[17] O. Gomis, J. A. Sans, R. Lacomba-Perales, D. Errandonea, Y. Meng, J.
C. Chervin, and A. Polian. Phys. Rev.B 86 (2012) 054121.
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Materials Sciences (2008).
[19] S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert,
K. Refson, M.C. Payne, Zeitschrift fur Kristallographie 220 (2005) 567.
[20] D. Vanderbilt, Phys. Rev. B 41 (1990) 7892.
[21] J. P. Perdew , J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson,
D.J Singh and C. Fiolhais. Phys. Rev. B 46 (1992) 6671.
[22] P. P. Rushton, S.J. Clark, D.J. Tozer, Physical Review B 63 (2001)
115206.
[23] Y. Yamaguchi, K. Tabata, T. Yashima, Journal of Molecular Structure:
Theochem 714 (2005) 221.
[24] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13 (1976) 5188.
[25] T.H. Fischer, J. Almlof, J. Phys. Chem. 96 (1992) 9768.
[26] L.S. Cavalcante et al. Journal of Alloys and Compounds 474 (2009) 195.
[27] E. Schreiber, O. L. Anderson and N.Soga. Elastic Constants and their
Measurement (New York: McGraw-Hill) (1973).
[28] J.F. Nye. Physical Properties of Crystals (Oxford: Oxford Science
Publications) (1957).
[29] V. Milman, M.C. Warren, J.Phys.: Condens. Matter 13 (2001) 241.
[30] D.C. Wallace, Thermodynamics of Crystal, Wiley, New York, (1972)
(Chapter 1).
[31] A. Yildirim, H. Koc and E. Deligoz. Chin. Phys. B Vol. 21, No. 3 (2012)
037101.
[32] F. Birch, Phys. Rev 71 (1947) 809.
[33] W. Voigt, Lehrbuch der Kristallphysik, Verlag und Druck, Von BG
Teubner, in Leipzig und Berlin, (1928).
[34] A. Reuss, Z. Angew, Math. Mech. 9 (1929) 49.
[35] R. Hill, Proc. Phys. Soc. London 65 (1952) 349.
[36] O. Boudrifa, A.Bouhemadou, N. Guechi, S. Bin-Omran, Y. Al-Douri, R.
Khenata. Journal of Alloys and Compounds 618 (2015) 84.
[37] S. F. Pugh, Philos. Mag. 45 (1954) 823.
[38] E. F.Paski. and M. W. Blades, Anal. Chem.60 (1988) 1224.
[39] S. Takai, K. Sugiura, and T. Esaka, Mater.Res.Bull. 34 (1999) 193.
[40] O. L. Anderson. J. Phys. Chem. Solids 24 (1963) 909.
[41] E. Schreiber, O.L.Anderson and N.Soga . Elastic Constants and Their
Measurements (New York: McGraw-Hill) (1973).
[42] A. Bouhemadou, R. Khenata. Physics Letters A 360 (2006) 339.
[1] G. Angloher, M. Bruckmayer, C. Bucci, M. Bühler, S. Cooper, C.
Cozzini, P. Di Stefano, F. V. Feilitzsch, T. Frank, D. Hauff, T.
Jagemann, J. Jochum, V. Jorgens, R. Keeling, H. Kraus, M. Loidl, J.
Marchese, O. Meier, U. Ángel, F. Pröbst, Y. Ramachers, A. Rulofs, J.
Schnagl, W. Seidel, I. Sergeyev, M. Sisti, M. Stark, S. Uchaikin, L.
Stodolsky, H. Wulandari, and L. Zerle, Astroparticle Physics 18 (2002)
43.
[2] G. Angloher, C. Bucci, C. Cozzini, F. von Feilitzsch, T. Frank, D. Hauff,
S. Henry, T. Jagemann, J. Jochum, H. Kraus, B. Majorovits, J. Ninkovic,
F. Petricca, F.Probst, Y. Ramachers, W. Rau, W. Seidel, M. Stark, S.
Uchaikin, L. Stodolsky, and H. Wulandari, Nucl. Instrum. Methods
Phys. Res. A 520 (2004) 108.
[3] S. Cebrian, N. Coron, G. Dambier, E. García, I. G. Irastorza, J. Leblanc,
P. de Marcillac, A. Morales, J. Morales, A. Ortiz de Solórzano, J.
Puimedon, M. L. Sarsa, and J. A. Villar, Astroparticle Physics 21 (2004)
23.
[4] A. W. Sleigth, Acta Cryst. B 28 (1972) 2899.
[5] A. A. Annenkov, M. V. Korzhik, and P. Lecoq, Nucl. Instrum. Methods
Phys. Res. A 490 (2002) 30.
[6] Compact Muon Solenoid (CMS), Technical Proposal, CERN/LHC 93 -
98, p. 1(1994).
[7] M. Kobayashi, M. Ishi, Y. Usuki, H. Yahagi, Nucl. Instrum. Methods
Phys. Res. A 333 (1993) 429.
[8] M. Nikl, P. Bohacek, N. Mihokova, M. Kobayashi, M. Ishii, Y. Usuki,
V. Babin, A. Stolovich, S. Zazubovich, and M. Bacci, J. of
Luminescence 1136 (2000) 87.
[9] M. Nikl, P. Bohacek, N. Mihokova, N. Solovieva, A. Vedda, M. Martini,
G. P. Pazzi, P. Fabeni, M. Kobayashi, M. Ishii, J. Appl. Phys. 91 (2002)
5041.
[10] A. Brenier, G. Jia, and Ch. Tu, J. Phys.: C ondens. Matter 16, 9103
(2004).
[11] C. Zhang, X.Y. Zhang, Q.P. Wang, S.Z. Fan, X.H. Chen, Z.H. Cong,
Z.J. Liu, Z. Zhang, H.J. Zhang, and F.F. Su. Laser Phys. Lett.6, 7 (2009)
505.
[12] Haiyan Zhang, Tingyu Liu , Qiren Zhang, Xi’en Wang, Xiaofeng Guo,
Min Song, Jigang Yin. Physica B 404 (2009) 1538.
[13] P. C ˇerny´, P.G. Zverev, H. Jelı ´nkova´, T.T. Basiev, Optics
Communications 177 (2000) 397.
[14] W.W. Ge, H.J. Zhang, J.Y. Wang, J.H. Liu, X.G. Xu, X.B. Hu, M.H.
Jiang, D.G. Ran, S.Q. Sun, H.R. Xia, R.I. Boughton, Journal of Applied
Physics 98 (2005) 013542.
[15] V. Panchal, N. Garg, A.K. Chauhan, Sangeeta, S. M. Sharma. Solid state
Communications 130 (2004) 203.
[16] D. Errandonea, J. Pellicer-Porres, F. J. Manjón, A. Segura, Ch. Ferrer-
Roca, R. S. Kumar, O. Tschauner, J. López-Solano, P. Rodríguez-
Hernández, S. Radescu, A. Mujica, A. Muñoz, and G. Aquilanti.
Physical Review B 73 (2006) 224103.
[17] O. Gomis, J. A. Sans, R. Lacomba-Perales, D. Errandonea, Y. Meng, J.
C. Chervin, and A. Polian. Phys. Rev.B 86 (2012) 054121.
[18] D. Errandonea and Francisco Javier Manjón. To appear in Progress in
Materials Sciences (2008).
[19] S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert,
K. Refson, M.C. Payne, Zeitschrift fur Kristallographie 220 (2005) 567.
[20] D. Vanderbilt, Phys. Rev. B 41 (1990) 7892.
[21] J. P. Perdew , J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson,
D.J Singh and C. Fiolhais. Phys. Rev. B 46 (1992) 6671.
[22] P. P. Rushton, S.J. Clark, D.J. Tozer, Physical Review B 63 (2001)
115206.
[23] Y. Yamaguchi, K. Tabata, T. Yashima, Journal of Molecular Structure:
Theochem 714 (2005) 221.
[24] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13 (1976) 5188.
[25] T.H. Fischer, J. Almlof, J. Phys. Chem. 96 (1992) 9768.
[26] L.S. Cavalcante et al. Journal of Alloys and Compounds 474 (2009) 195.
[27] E. Schreiber, O. L. Anderson and N.Soga. Elastic Constants and their
Measurement (New York: McGraw-Hill) (1973).
[28] J.F. Nye. Physical Properties of Crystals (Oxford: Oxford Science
Publications) (1957).
[29] V. Milman, M.C. Warren, J.Phys.: Condens. Matter 13 (2001) 241.
[30] D.C. Wallace, Thermodynamics of Crystal, Wiley, New York, (1972)
(Chapter 1).
[31] A. Yildirim, H. Koc and E. Deligoz. Chin. Phys. B Vol. 21, No. 3 (2012)
037101.
[32] F. Birch, Phys. Rev 71 (1947) 809.
[33] W. Voigt, Lehrbuch der Kristallphysik, Verlag und Druck, Von BG
Teubner, in Leipzig und Berlin, (1928).
[34] A. Reuss, Z. Angew, Math. Mech. 9 (1929) 49.
[35] R. Hill, Proc. Phys. Soc. London 65 (1952) 349.
[36] O. Boudrifa, A.Bouhemadou, N. Guechi, S. Bin-Omran, Y. Al-Douri, R.
Khenata. Journal of Alloys and Compounds 618 (2015) 84.
[37] S. F. Pugh, Philos. Mag. 45 (1954) 823.
[38] E. F.Paski. and M. W. Blades, Anal. Chem.60 (1988) 1224.
[39] S. Takai, K. Sugiura, and T. Esaka, Mater.Res.Bull. 34 (1999) 193.
[40] O. L. Anderson. J. Phys. Chem. Solids 24 (1963) 909.
[41] E. Schreiber, O.L.Anderson and N.Soga . Elastic Constants and Their
Measurements (New York: McGraw-Hill) (1973).
[42] A. Bouhemadou, R. Khenata. Physics Letters A 360 (2006) 339.
@article{"International Journal of Engineering, Mathematical and Physical Sciences:70342", author = "A. Benmakhlouf and A. Bentabet", title = "First Principles Study of Structural and Elastic Properties of BaWO4 Scheelite Phase Structure under Pressure", abstract = "In this paper, we investigated the athermal pressure
behavior of the structural and elastic properties of scheelite BaWO4
phase up to 7 GPa using the ab initio pseudo-potential method. The
calculated lattice parameters pressure relation have been compared
with the experimental values and found to be in good agreement with
these results. Moreover, we present for the first time the investigation
of the elastic properties of this compound using the density functional
perturbation theory (DFPT). It is shown that this phase is
mechanically stable up to 7 GPa after analyzing the calculated elastic
constants. Other relevant quantities such as bulk modulus, pressure
derivative of bulk modulus, shear modulus; Young’s modulus,
Poisson’s ratio, anisotropy factors, Debye temperature and sound
velocity have been calculated. The obtained results, which are
reported for the first time to the best of the author’s knowledge, can
facilitate assessment of possible applications of the title material.", keywords = "Pseudo-potential method, pressure, structural and
elastic properties, scheelite BaWO4 phase.", volume = "9", number = "6", pages = "318-5", }