Abstract
First-principles calculations are performed to investigate the structural, elastic, and electronic properties of the Mo3.46B12 under pressure based on the generalized gradient approximation (GGA) proposed by Perdew–Wang (PW91). The initial results show that the optimized lattice parameters at a pressure of zero GPa are in good agreement with the experimental and other theoretical results. The effect of high pressure on the crystal structure reveals that the compression along the c-axis is stronger than along the a-axis. We find that the elastic constants, elastic modulus, hardness, and Debye temperature (θD) increase and the Grüneisen parameter (γ) decreases due to stiffening of the crystal structure under pressure. Consequently, the structure is mechanically stable, brittle, and elastically anisotropic. Finally, the density of states at Fermi level N(EF) decreases under pressure due to decreasing of the B 2p states.
Graphical abstract
Similar content being viewed by others
References
M. Wang, Y. Li, T. Cui, Y. Ma, G. Zou, Appl. Phys. Lett. 93, 101905 (2008)
A.N. Kolmogorov, S. Shah, E.R. Margine, A.F. Bialon, T. Hammerschmidt, R. Drautz, Phys. Rev. Lett. 105, 217003 (2010)
H. Gou, N. Dubrovinskaia, E. Bykova, A.A. Tsirlin, D. Kasinathan, W. Schnelle, A. Richter, M. Merlini et al., Phys. Rev. Lett. 111, 157002 (2013)
M. Zhang, H. Yan. Solid State Commun. 187, 53 (2014)
R. Escamilla, E. Carvajal, M. Cruz-Irisson, M. Romero, R. Gómez, V. Marquina, D.H. Galvan, A. Duran, J. Mol. Struct. 1125, 350 (2016)
P.A. Kumar, A.T. Satya, P.V.S. Reddy, M. Sekar, V. Kanchana, G. Vaitheeswaran, A. Mani, S. Kalavathi, N.V.C. Shekar, J. Phys. Chem. Solids 109, 18 (2017)
M.M. Zhong, C. Huang, C.L. Tian, Int. J. Mod. Phys. B 30, 1650201 (2016)
Y. Liang, X. Yuan, Z. Fu, Y. Li, Z. Zhong, Appl. Phys. Lett. 101, 181908 (2012)
G.V. Samsonov, T.I. Serebryakova, V.A. Neronov, Boridy (Atomizdat, Moscow, 1975)
M. Sekar, N.V.C. Shekar, S. Appalakondaiah, G. Shwetha, G. Vaitheeswaran, V. Kanchana, J. Alloys Compd. 654, 554 (2016)
F. Galasso, A. Paton, Trans. AIME 242, 754 (1968)
Y. Liang, X. Yuan, W. Zhang, Phys. Rev. B 83, 220102(R) (2011)
T. Lundstrom, I. Rosenberg, J. Solid State Chem. 6, 299 (1973)
M. Zhang, H. Wang, H. Wang, T. Cui, Y. Ma, J. Phys. Chem. C 114, 6722 (2010)
C. Ying, X. Bai, Y. Du, E. Zhao, L. Lin, Q. Hou, Int. J. Mod. Phys. B 30, 1650131 (2016)
R.F. Zhang, D. Legut, Z.J. Lin, Y.S. Zhao, H.K. Mao, S. Veprek, Phys. Rev. Lett. 108, 255502 (2012)
L.P. Ding, P. Shao, F.H. Zhang, C. Lu, L. Ding, S.Y. Ning, X.F. Huang, Inorg. Chem. 55, 7033 (2016)
N. Gonzalez, Sci. Rep. 7, 4082 (2017)
P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964)
W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
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, 2717 (2002)
J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)
D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)
L. Nordheim, Ann. Phys. 401, 607 (1931)
L. Bellaiche, D. Vanderbilt, Phys. Rev. B 61, 7877 (2000)
H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
R. Fletcher, in Practical Methods of Optimization (Wiley, New York, 1980), Vol. 1
J.W. Simonson, D. Wu, S.J. Poon, S.A. Wolf, J. Supercond. Nov. Magn. 23, 417 (2010)
R. Hill, Proc. Phys. Soc. A 65, 349 (1952)
W. Voigt, Lehrbuch der Kristallphysik (Teubner, Leipzig, 1928)
A. Reuss, J. Appl. Math. Mech. 9, 49 (1929)
O.L. Anderson, J. Phys. Chem. Solids 24, 909 (1963)
M. Romero, R. Escamilla, Comput. Mater. Sci. 55, 142 (2012)
S.F. Pugh, Philos. Mag. 45, 823 (1954)
X. Chong, Y. Jiang, R. Zhou, J. Feng, Ceram. Int. 42, 2117 (2016)
A.O. Lyakhov, A.R. Oganov, Phys. Rev. B 84, 092103 (2011)
X.Q. Chen, H. Niu, D. Li, Y. Li, Intermetallics 19, 1275 (2011)
V. Kanchana, G. Vaitheeswaran, A. Svane, A. Delin, J. Phys. Condens. Matter 18, 9615 (2006)
V. Kanchana, G. Vaitheeswaran, A. Svaneb, J. Alloys Compd. 455, 480 (2008)
E. Schreiber, O.L. Anderson, N. Soga, Elastic Constants and Their Measurements (McGraw-Hill, New York, 1973)
G. Zhang, T. Bai, Y. Zhao, Y. Hu, Materials 9, 703 (2016)
P. Rajpoot, A. Rastogi, U.P. Verma, Philos. Mag. 98, 422 (2018)
M.T. Dove, Structure and Dynamics (Oxford University Press, Oxford, 2003)
Y. Liang, J. Yang, X. Yuan, W. Qiu, Z. Zhong, J. Yang, W. Zhang, Sci. Rep. 4, 5063 (2014)
I. Loa, K. Syassen, Solid State Commun. 118, 279 (2001)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
León-Flores, J., Romero, M., Rosas, J.L. et al. Ab initio study of structural, elastic, and electronic properties of Mo3.46B12 under high pressure. Eur. Phys. J. B 92, 26 (2019). https://doi.org/10.1140/epjb/e2018-90669-3
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjb/e2018-90669-3