Abstract
The report presents the results of systematic first-principle FLAPW–GGA calculations of a series of metallic tetraborides MB4 (where M = Ru, Rh, Pd, Os, Ir, and Pt) with space groups Pmmn, Immm, R-3m, and Pnnm. Their equilibrium structural parameters, cohesion and formation energies, elastic constants, anisotropies, Vickers microhardnesses, Debye temperatures, sound velocities, as well as electronic properties and interatomic interactions are estimated and analyzed as compared to each other and the available theoretical data.
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REFERENCES
R. W. Cumberland, M. B. Weinberger, J. J. Gilman, S. M. Clark, S. H. Tolbert, and R. B. Kaner, J. Am. Chem. Soc. 127, 7264 (2005).
M. Hebbache, L. Stuparevic, and D. Zivkovic, Solid State Commun. 139, 227 (2006).
R. B. Kaner, J. J. Gilman, and S. H. Tolbert, Science (Washington, DC, U. S.) 308, 1268 (2005).
J. J. Gilman, R. W. Cumberland, and R. B. Kaner, Int. J. Refract. Met. Hard. Mater. 24, 1 (2006).
J. B. Levine, S. H. Tolbert, and R. B. Kaner, Adv. Funct. Mater. 19, 3519 (2009).
H. Y. Chung, M. B. Weinberger, J. B. Levine, A. Kav-ner, J. M. Yang, S. H. Tolbert, and R. B. Kaner, Science (Washington, DC, U. S.) 316, 436 (2007).
X. Q. Chen, C. L. Fu, M. Krcmar, and G. S. Painter, Phys. Rev. Lett. 100, 196403 (2008).
J. V. Rau and A. Latini, Chem. Mater. 21, 1407 (2009).
Q. F. Gu, G. Krauss, and W. Steurer, Adv. Mater. 20, 3620 (2008).
M. Wang, Y. Liu, T. Cui, Y. Ma, and G. Zou, Appl. Phys. Lett. 93, 101905 (2008).
V. Kalamse, S. Gaikwad, and A. Chaudhari, Bull. Mater. Sci. 33, 233 (2010).
B. Kharat, S. B. Desmukh, and A. Chaudhari, Int. J. Quantum Chem. 109, 1103 (2009).
Y. Wang, W. Chen, X. Chen, H. Y. Liu, Z. H. Ding, Y. M. Ma, X. D. Wang, Q. P. Cao, and J. Z. Jiang, J. Alloys Compd. 538, 115 (2012).
X. W. Xu, K. Fu, L. L. Li, Z. M. Lu, X. H. Zhang, Y. Fan, J. Lin, G. D. Liu, H. Z. Luo, and C. C. Tang, Phys. B (Amsterdam, Neth.) 419, 105 (2013).
T. Yao, Y. Wang, H. Li, J. Lian, J. Zhang, and H. Gou, Comput. Mater. Sci. 65, 302 (2008).
W. Chen and J. Z. Jiang, Solid State Commun. 150, 2093 (2010).
S. Aydin and M. Simsek, Phys. Rev. B 80, 134107 (2009).
X. Q. Chen, C. L. Fu, M. Krcmar, and G. S. Painter, Phys. Rev. Lett. 100, 196403 (2008).
S. Chiodo, H. J. Gotsis, N. Russo, and E. Sicilia, Chem. Phys. Lett. 425, 311 (2006).
H. Y. Chung, M. B. Weinberger, J. M. Yang, S. H. Tolbert, and R. B. Kaner, Appl. Phys. Lett. 92, 261904 (2008).
Y. Liang and B. Zhang, Phys. Rev. B 76, 132101 (2007).
X. F. Hao, Y. H. Xu, Z. J. Wu, D. F. Zhou, X. J. Liu, X. Q. Cao, and J. Meng, Phys. Rev. B 74, 224112 (2006).
F. Lin, K. Wu, J. He, R. Sa, Q. Li, and Y. Wei, Chem. Phys. Lett. 494, 31 (2010).
M. Zhang, H. Yan, G. Zhang, and H. Wang, J. Phys. Chem. C 116, 4293 (2012).
H.-Y. Yan, M.-G. Zhang, D.-H. Huang, and Q. Wie, Solid State Sci. 18, 17 (2013).
B. Wang, D. Y. Wang, and Y. X. Wang, J. Alloys Compd. 573, 20 (2013).
M. Zhang, H. Yan, Q. Wei, and H. Wang, Comput. Mater. Sci. 68, 371 (2013).
W-J. Zhao and B. Xu, Comput. Mater. Sci. 65, 372 (2012).
Y. Pan, W. T. Zheng, W. M. Guan, K. H. Zhang, and X. F. Fan, J. Solid State Chem. 207, 29 (2013).
P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna Univ. Technol., Vienna, 2001).
J. P. Perdew, S. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
P. E. Blöchl, O. Jepsen, and O. K. Anderson, Phys. Rev. B 49, 16223 (1994).
I. R. Shein, V. S. Kiiko, Yu. N. Makurin, M. A. Gorbunova, and A. L. Ivanovskii, Phys. Solid State 49, 1067 (2007).
P. Ravindran, L. Fast, P. A. Korzhavyi, B. Johansson, J. Wills, and O. Eriksson, J. Appl. Phys. 84, 4891 (1998).
G. Grimvall, Thermophysical Properties of Materials (North-Holland, Amsterdam, 1986).
W. Voigt, Lehrburch der Kristallphysik (Teubner, Leipzig, 1928).
A. Reuss, Z. Angew. Math. Mech. 9, 49 (1929).
S. Li, X. Ju, and C. Wan, Comput. Mater. Sci. 81, 378 (2014).
R. Hill, Proc. Phys. Soc. London 65, 350 (1952).
M. L. Cohen, Phys. Rev. B 32, 7988 (1985).
S. F. Pugh, Philos. Mag. 45, 823 (1953).
J. Haines, J. M. Leger, and G. Bocquillon, Ann. Rev. Mater. Res. 31, 1 (2001).
A. L. Ivanovskii, Progr. Mater. Sci. 57, 184 (2012).
J. Y. Wang and Y. C. Zhou, Phys. Rev. B 69, 144108 (2004).
J. Y. Wang, Y. C. Zhou, T. Liao, and Z. J. Lin, Appl. Phys. Lett. 89, 021917 (2006).
D. Connétable and O. Thomas, Phys. Rev. B 79, 094101 (2009).
S. I. Ranganathan and M. Ostoja-Starzewski, Phys. Rev. Lett. 101, 055504 (2008).
H. Chung and W. R. Buessem, in Anisotropy in Single Crystal Refractory Compound, Ed. by F. W. Vahldiek and S. A. Mersol (Plenum, New York, 1968), Vol. 2.
Y. J. Tian, B. Xu, and Z. S. Zhao, Int. J. Refract. Met. Hard Mater. 33, 93 (2012).
A. L. Ivanovskii, Int. J. Refract. Met. Hard Mater. 36, 179 (2013).
D. M. Teter, MRS Bull. 23, 22 (1998).
X. Jiang, J. Zhao, and X. Jiang, Comput. Mater. Sci. 50, 2287 (2011).
X. Jiang, J. Zhao, A. Wu, Y. Bai, and X. J. Jiang, J. Phys.: Condens. Matter 22, 315503 (2010).
X.-Q. Chen, H. Niu, D. Li, and Y. Li, Intermet. 19, 1275 (2011).
A. Śimůnek, Phys. Rev. B 75, 172108 (2007).
S. Veprek, J. Vacuum Sci. Technol. 17, 2401 (1999).
J. J. Gilman, Chemistry and Physics of Mechanical Hardness (Wiley, Hoboken, NJ, 2009).
V. V. Brazhkin, High Press. Res. 27, 333 (2007).
O. L. Anderson, J. Phys. Chem. Solids 24, 909 (1963).
B. Cordero, V. Gόmez, A. E. Platero-Prats, M. Revés, J. Echeverría, E. Cremades, F. Barragán, and S. Alvarez, Dalton Trans. 21, 2832 (2008).
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This work was performed in the framework of the State Task to the Russian Academy of Sciences, theme no. AAAAA-A16-116122810214-9.
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Suetin, D.V. Structural, Elastic, Electronic Properties and Interatomic Interactions in Metallic Tetraboride Series MB4 (M = Ru, Rh, Pd, Os, Ir, and Pt) Obtained from FLAPW–GGA Calculations. Phys. Solid State 60, 2381–2401 (2018). https://doi.org/10.1134/S106378341901027X
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DOI: https://doi.org/10.1134/S106378341901027X