Abstract
In this study, structural, electronic, elastic and dynamic properties for LiInSi in the half-Heusler structure were analysed with the generalized gradient approximation using the density functional theory. The results obtained are compatible with the structural and electronic properties in literature. In addition to the results related to electronic properties in literature, cohesive energy and formation energy values were calculated. These values were found to be 10.333 and −0.884 eV, respectively. Elastic constants, bulk, shear, Young’s moduli, Poisson's coefficient and Zener anisotropy factor values of LiInSi alloy were revealed. In addition, using linear phonon theory, phonon dispersion curve and phonon density of states graph were obtained. It has been calculated that while the LiInSi alloy is dynamically stable in the ground state, it becomes unstable under nearly 615 kbar pressure. Elastic and dynamic properties are presented in literature for the first time. It is expected that these results will be a guide for future studies.
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Mehnane H, Bekkouche B, Kacimi S, Hallouche A, Djermouni M and Zaoui A 2012 Superlattices Microstruct. 51 772
Kieven D, Klenk R, Naghavi S, Felser C and Gruhn T 2010 Phys. Rev. B 81 075208
Casper F, Seshadri R and Felser C 2009 Phys. Status Solidi A 206 1090
Kandpal H C, Felser C and Seshadri R 2006 J. Phys. D: Appl. Phys. 39 776
Gruhn T 2010 Phys. Rev. B 82 125210
Kacimi S, Mehnane H and Zaoui A 2014 J. Alloys Compd. 587 451
Legrain F, Carrete J, van Roekeghem A, Madsen G K H and Mingo N 2018 J. Phys. Chem. B 122 625
de Groot R A, Mueller F M, van Engen P G and Buschow K H J 1983 Phys. Rev. Lett. 50 2024
Roy A, Bennett J W, Rabe K M and Vanderbilt D 2012 Phys. Rev. Lett. 109 037602
Jung D, Koo H J and Whangbo M H 2000 J. Mol. Struct. Theochem. 527 113
Spina L, Jia Y Z, Ducourant B, Tillard M and Belin C 2003 Z. Kristallogr. 218 740
Juza R, Langer K and von Benda K 1968 Angew. Chem. Int. Ed. 7 360
Wood D M, Zunger A and de Groot R 1985 Phys. Rev. B 31 2570
Yadav M K and Sanyal B 2015 J. Alloys Compd. 622 388
Damewood L, Busemeyer B, Shaughnessy M, Fong C Y, Yang L H and Fesler C 2015 Phys. Rev. B 91 064409
Hussain M K 2018 Appl. Phys. A 124 343
Ciftci Y O and Evecen M 2018 Phase Transit. 91 1206
Zhao J, Gao Q, Li L, Xie H, Hu X, Xu C et al 2017 Intermetallics 89 65
Benazouzi Y, Rozale H, Boukli H M A, Khethir M, Chahed A and Lucache D 2019 Ann. West Univ. Timisoara – Phys. 61 44
Giannozzi S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D et al 2009 J. Phys. Condens. Matter 21 395502
Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M et al 2002 Comput. Mater. Sci. 25 478
Perdew J P, Burke K and Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
Monkhorst H and Pack J D 1976 Phys. Rev. B 13 5188
Kohn W and Sham L J 1965 Phys. Rev. 140 1133
Kokalj A 1999 J. Mol. Graph. Model. 17 176
Vinet P, Ferrante J, Smith J R and Rose J H 1986 J. Phys. C 19 L467
Wei X P, Chu Y D, Sun X W, Deng J B and Xing Y Z 2014 Superlattices Microstruct. 74 70
Paudel R, Kaphle G C, Batouche M and Zhu J 2020 Int. J. Quantum Chem. 120 e26417
Abada A and Marbouh 2020 J. Supercond. Nov. Magn. 33 889
Lan G, Ouyang B and Song J 2015 Acta Mater. 91 304
Glazer A M 2009 J. Appl. Crystallogr. 42 1194
Nye J F (ed) 1995 Physical properties of crystals, their representation by tensors and matrices (New York: Oxford University Press)
Mouhat F and Coudert F X 2014 Phys. Rev. B 90 224104
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Dogan, E.K., Gulebaglan, S.E. Some properties of LiInSi half-Heusler alloy via density functional theory. Bull Mater Sci 44, 208 (2021). https://doi.org/10.1007/s12034-021-02499-y
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DOI: https://doi.org/10.1007/s12034-021-02499-y