Elastic, thermodynamic, electronic, and optical properties of recently discovered superconducting transition metal boride NbRuB:An ab-initio investigation

doi:10.1088/1674-1056/26/10/106201

摘要/Abstract

摘要：

The elastic, thermodynamic, electronic, and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB, are investigated using the density functional formalism. Both generalized gradient approximation (GGA) and local density approximation (LDA) are used for optimizing the geometry and for estimating various elastic moduli and constants. The optical properties of NbRuB are studied for the first time with different photon polarizations. The frequency (energy) dependence of various optical constants complement quite well the essential features of the electronic band structure calculations. Debye temperature of NbRuB is estimated from the thermodynamical study. All these theoretical estimates are compared with published results, where available, and discussed in detail. Both electronic band structure and optical conductivity reveal robust metallic characteristics. The NbRuB possesses significant elastic anisotropy. Electronic features, on the other hand, are almost isotropic in nature. The effects of electronic band structure and Debye temperature on the emergence of superconductivity are also analyzed.

关键词: hard materials, ternary borides, DFT calculations, electronic band structure, optical properties, superconductivity

Abstract:

Key words: hard materials, ternary borides, DFT calculations, electronic band structure, optical properties, superconductivity

中图分类号: (Friction, tribology, and hardness)

62.20.Qp

71.20.Be (Transition metals and alloys) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 74.20.Pq (Electronic structure calculations)

F Parvin,S H Naqib. Elastic, thermodynamic, electronic, and optical properties of recently discovered superconducting transition metal boride NbRuB:An ab-initio investigation[J]. 中国物理B, 2017, 26(10): 106201-106201.

F Parvin, S H Naqib. Elastic, thermodynamic, electronic, and optical properties of recently discovered superconducting transition metal boride NbRuB:An ab-initio investigation[J]. Chin. Phys. B, 2017, 26(10): 106201-106201.

参考文献 59

[1]	Kanyanta V 2016 in Microstructure——Property Correlations for Hard, Suparhard, and Ultrahard Materials, ed. Kanyanta V (Springer, Switzerland) Ch. 1, pp. 1-23
[2]	Cumberland R W, Weingberger M B, Gilman J J, Clark S M, Tolbert S H and Kaner R B 2005 J. Am. Chem. Soc. 127 7264
[3]	Hebbache M, Stuparevic L and Zivkovic D 2006 Solid State Commun. 139 227
[4]	Chung H, Weinberger M B, Yang J, Tolbert S H and Kaner R B 2008 Appl. Phys. Lett. 92 261904
[5]	Touzani R St and Fokwa B P T 2014 J. Solid State Chem. 211 227 and references therein
[6]	Herbst J F, Croat J J, Pinkerton F E and Yelon W B 1984 Phys. Rev. B 29 4176
[7]	Levine J B, Betts J B, Garrett J D, Guo S Q, Eng J T, Migliori A and Kaner R B 2010 Acta Mater. 58 1530
[8]	Chung H, Weinberger M B, Levine J B, Kavner A, Yang J, Tolbert S H and Kaner R B 2007 Science 316 436
[9]	Werhcit H, Kuhlmann U and Krach G 1993 J. Alloys Compd. 202 269
[10]	Hadi M A, Nasir M T, Roknuzzaman M, Rayhan M A, Naqib S H and Islam A K M A 2016 Physica Status Solidi 253 2020
[11]	Levine J B, Tolbert S H, Kaner R B 2009 Adv. Funct. Mater. 19 3519 and references therein.
[12]	Li W, Vajo J J, Cumberland R W, Liu P, Hwang S-J, Kim C and Bowman R C Jr 2010 J. Phys. Chem. Lett. 1 69
[13]	Rogl P and Nowotny H 1978 J. Less Common Met. 61 39
[14]	Nowotny H and Rogl P 1977 in Boron and Refractory Borides ed. V Matkovich (New York:Springer) Ch. 23, pp. 413-438
[15]	Kuz'ma Yu B 1983 Crystallochemistry of Borides (Lviv:Lviv University Publishers)
[16]	Rogl P 1991 in Inorganic Reactions and Methods, ed. A P Hagen (Wiley) Ch. 20
[17]	Zheng Q, Wagner F R, Ormeci A, Prots Yu, Burkhardt U, Schmidt M, Schnelle W, Grin Yu and Leithe-Jasper A 2015 Chem. Eur. J. 21 16532
[18]	Ade M and Hillebrecht H 2015 Inorg. Chem. 54 6122
[19]	Vandenberg J M, Matthias B T, Corenzwit E and Barz H 1975 Mat. Res. Bull. 10 889
[20]	Ku H C, Meisner G P, Acker F and Johnston D C 1980 Solid State Commun. 35 91
[21]	Matthias B T, Corenzwit E, Vandenberg J M and Barz H E 1977 Proc. Natl. Acad. Sci. USA 74 1334
[22]	Zheng Q, Gumeniuk R, Rosner H, Schnelle W, Prots Y, Burkhardt U and Grin Y 2015 J. Phys.:Condens. Matter 27 415701
[23]	Zheng Q, Schnelle W, Prots Y, Bobnar M, Burkhardt U, Leithe Jasper A and Gumeniuk R 2016 Dalton Trans. 45 3943
[24]	Gignoux D and Schmitt D 1997 in: Handbook of Magnetic Materials, Vol. 10, ed. K H J Buschow (Amsterdam:North-Holland) p. 239
[25]	Dronskowski R, Korczak K, Lueken H and Jung W 2002 Angew. Chem. Int. Ed. 41 2528
[26]	Isnard O and Fruchart D 1994 J. Alloys Compd. 205 1
[27]	Fokwa B P T 2010 Eur. J. Inorg. Chem. 2010 3075
[28]	Mbarki M, Touzani R St and Fokwa B P T 2014 Angew. Chem. Int. Ed. 53 13174
[29]	Mbarki M, Touzani R St and Fokwa B P T 2014 Eur. J. Inorg. Chem. 2014 1381
[30]	Hermus M, Geier D and Fokwa B P T 2012 Z. Anorg. Allg. Chem. 638 49
[31]	Zheng Q, Kohout M, Gumeniuk R, Abramchuk N, Borrmann H, Prots Y, Burkhardt U, Schnelle W, Akselrud L, Gu H, Leithe-Jasper A and Grin Y 2012 Inorg. Chem. 51 7472
[32]	Xie W W and Luo H 2015 Chem. Mater. 27 1149
[33]	Wiberg E, Wiberg N, Holleman A F 2001 Inorganic Chemistry (San Diego:Academic Press)
[34]	Touzani R St, Rehorn C W G and Fokwa B P T 2015 Comput. Mater. Sci. 104 52
[35]	Tian W and Chen H 2016 Scientific Reports
[36]	Li X, Yan H and Wei Q 2016 Comput. Cond. Matter
[37]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K and Payne M C 2005 Z. Kristallographie 220 567
[38]	Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
[39]	Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[40]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[41]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[42]	Fischer T H and Almlof J 1992 J. Phys. Chem. 96 9768
[43]	Saha S, Sinha T P and Mookerjee A 2000 Phys. Rev. B 62 8828
[44]	Birch F 1978 J. Geophys. Res.:Solid Earth 83 1257
[45]	Beckstein O, Kelpies J E, Hart G L and Pankratov O 2001 Phys. Rev. B 63 134112
[46]	Pettifor D 1992 Mater. Sci. Technol. 8 345
[47]	Pugh S F 1954 Philos. Mag. 45 823
[48]	Blanco M A, Francisco E and Luana V 2004 Comput. Phys. Commun. 158 57
[49]	Hadi M A, Roknuzzaman M, Chroneos A, Naqib S H, Islam A K M A, Vovk R V and Ostrikov K 2017 Comput. Mater. Sci. 137 318
[50]	Ali M A, Nasir M T, Khatun M R, Islam A K M A and Naqib S H 2016 Chin. Phys. B 25 103102
[51]	Wachtman J B Jr, Tefft W E Jr, Lam D J Jr and Apstein C S 1961 Phys. Rev. 122 1754
[52]	Roknuzzaman M, Hadi M A, Abden M J, Nasir M T, Islam A K M A, Ali M S, Ostrikov K and Naqib S H 2016 Comput. Mater. Sci. 113 148
[53]	Kittel C 1996 Introduction to Solid State Physics, 7th edn. (Wiley)
[54]	McMillan W L 1968 Phys. Rev. 167 331
[55]	Nasir M T, Hadi M A, Naqib S H, Parvin F, Islam A K M A, Ali M S and Roknuzzaman M 2014 Int. J. Mod. Phys. B 28 1550022
[56]	Ali M S, Rayhan M A, Ali M A, Parvin R and Islam A K M A 2016 J. Sci. Res. 8 109
[57]	Hadi M A, Roknuzzaman M, Parvin F, Naqib S H, Islam A K M A and Aftabuzzaman M 2014 J. Sci. Res. 6 11
[58]	Ali M S, Parvin F, Islam A K M A and Hossain M A 2013 Comput. Mater. Sci. 74 119
[59]	Ali M S, Islam A K M A, Hossain M M and Parvin F 2012 Physica B 407 4221