Ab-initio Investigation of Elastic Properties of Monoclinic ZnAs2 Crystal

Sushil Rajpurohit; Ghanshyam Sharma

doi:10.61343/jcm.v1i02.34

Authors

S Rajpurohit Vardhman Mahaveer Open University, Kota (Research Scholar at University of Kota, Kota)
G Sharma University of Kota, Kota

DOI:

https://doi.org/10.61343/jcm.v1i02.34

Keywords:

ZnAs2, Ab-initio, Elastic properties, Elastic anisotropy

Abstract

Elastic properties of monoclinic ZnAs₂ crystal are studied under the PBEsol scheme using the CRYSTAL Program. Independent elastic stiffness coefficients have been computed. Various elastic properties, such as shear modulus, bulk modulus, Young’s modulus and Poisson’s ratio have been analyzed. The directional dependence of the computed Young’s modulus and linear compressibility is studied using ELATE software. Our investigation reveals the finite elastic anisotropy of the monoclinic ZnAs₂ crystal.

Author Biographies

S Rajpurohit, Vardhman Mahaveer Open University, Kota (Research Scholar at University of Kota, Kota)

Assistant Professor of Physics,School of Science and Technology,Vardhman Mahaveer Open University, Kota

PIN 324010

Research Scholar at University of Kota, Kota PIN 324005

G Sharma, University of Kota, Kota

Associate Professor of Physics

Department of Pure and Applied Physics,

University of Kota, Kota

PIN 324005

References

Weszka J, Mazurak Z and Pishchikov D I 1992 phys. stat. sol. (b) 170 89-92. https://doi.org/10.1002/pssb.2221700110

Senko M E, Dunn H M, Weidenborner J and Cole H 1959 Acta Crystallogr. 12 76 https://doi.org/10.1107/S0365110X59000214

Fleet M E 1974 Acta Crystallogr. B 30 122-6. https://doi.org/10.1107/S0567740874002329

Turner W J, Fischler A S and Reese W E 1961 Phys. Rev. 121 759-67 https://doi.org/10.1103/PhysRev.121.759

Madelung O 2004 Semiconductors: Data Handbook Springer-Verlag Berlin Heidelberg

Weszka J, Balkanski M, Jouanne M, Pishchikov D I and Marenkin S F 1992 phys. stat. sol. (b) 171 275-81 https://doi.org/10.1002/pssb.2221710130

Matveeva L A and Matiyuk I M 2001 Proc. SPIE Eighth International Conference on Nonlinear Optics of Liquid and Photorefractive Crystals 4418 44180X https://doi.org/10.1117/12.428319

Morozova V A, Marenkin S F and Koshelev O G 2002 Inorg. Mater. 38 325-30. https://doi.org/10.1023/A:1015137301787

Soshnikov L E, Trukhan V M, Haliakevich T V and Soshnikava H L 2005 Mold. J. Phys. Sci. 4 201–10

Nikolaev Y A, Rud’ V Y, Rud’ Y V and Terukov E I 2009 Tech. Phys. 54 1597-601 https://doi.org/10.1134/S1063784209110073

Morozova V A, Marenkin S F and Koshelev O G 1999 Inorg. Mater. 35 661-3.

Marenkin S F, Morozova V A and Koshelev O G 2010 Inorg. Mater. 46 1001-6 https://doi.org/10.1134/S0020168510090153

Dovesi R, Erba A, Orlando R, Zicovich‐Wilson C M, Civalleri B, Maschio L, Rérat M, Casassa S, Baima J, Salustro S and Kirtman B 2018 WIREs Comput. Mol. Sci. 8 e1360 https://doi.org/10.1002/wcms.1360

Dovesi R, Saunders V R, Roetti C, Orlando R, Zicovich-Wilson C M, Pascale F, Civalleri B, Doll K, Harrison N M, Bush I J, D’Arco P, Llunell M, Causà M, Noël Y, Maschio L, Erba A, Rérat M and Casassa S 2017 CRYSTAL17 User’s Manual (University of Torino).

Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X and Burke K 2008 Phys. Rev. Lett. 100 136406 https://doi.org/10.1103/PhysRevLett.100.136406

Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188-92 https://doi.org/10.1103/PhysRevB.13.5188

Broyden C G 1965 Math. Comput., 19 577-93 https://doi.org/10.2307/2003941

Johnson D D 1988 Phys. Rev. B 38 12807-13 https://doi.org/10.1103/PhysRevB.38.12807

Perger W F, Criswell J, Civalleri B and Dovesi R 2009 Comput. Phys. Commun. 180 1753-9 https://doi.org/10.1016/j.cpc.2009.04.022

Erba A, Mahmoud A, Orlando R and Dovesi R 2014 Phys. Chem. Minerals 41 151-60 https://doi.org/10.1007/s00269-013-0630-4

Gaillac R, Pullumbi P and Coudert F X 2016 J. Phys.: Condens. Matter, 28 275201 https://doi.org/10.1088/0953-8984/28/27/275201

http://progs.coudert.name/elate

Nye J F 1985 Physical Properties of Crystals: Their Representation by Tensors and Matrices (New York: Oxford University Press) chapter VIII (Elasticity. Fourth-Rank Tensors)

Balazuk V N, Bogachev G U, Kuryachii V Y, Marenkin S F, Mihalchenko V P, Pishikov D I and Rarenko A I 1982 Solid State Phys. (in Russian) 33 2777

Voigt W 1928 Lehrbuch der Kristallphysik (Leipzig: B G Teubner)

Reuss A and Angew Z 1929 Math. Mech. 9 49–58

Hill R 1952 Proc. Phys. Soc. A 65 349–54 https://doi.org/10.1088/0370-1298/65/5/307

Pugh S F 1954 Phil. Mag. 45 823–43 https://doi.org/10.1080/14786440808520496

Love A E H 1944 A Treatise on the Mathematical Theory of Elasticity (New York: Dover)

Chung D H and Buessem W R 1967 J. Appl. Phys. 38 2010–2 https://doi.org/10.1063/1.1709819

Chung D H and Buessem W R 1968 Anisotropy in Single-Crystal Refractory Compounds vol 2, ed F W Vahldiek and S A Mersol (New York: Plenum Press) p 217–48

Ranganathan S I and Ostoja-Starzewski M 2008 Phys. Rev. Lett. 101 055504 https://doi.org/10.1103/PhysRevLett.101.055504