saujs

Sakarya University Journal of Science

2147-835X

Sakarya University

10.16984/saufenbilder.489467

Metrology, Applied and Industrial Physics

Metroloji,Uygulamalı ve Endüstriyel Fizik

A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3

https://orcid.org/0000-0002-5996-6286

İyigör

Ahmet

KIRŞEHİR AHİ EVRAN ÜNİVERSİTESİ

https://orcid.org/0000-0003-2496-1300

Selgin

KIRŞEHİR AHİ EVRAN ÜNİVERSİTESİ

08 01 2019

23 4 700 706 11 28 2018 02 26 2019

1997

Sakarya University Journal of Science

A comprehensive study has beencarried out in order to reveal physical properties of antiperovskite compoundGeNCa3 in the cubic structure. This study presents extensiveproperties including mechanical, electronic, vibrational and thermodynamical bymeans of generalised approximation approach within the density functionaltheory. The equilibrium lattice constant and bulk modulus of the compound areobtained via energy-volume data. The mechanical stability evaluation isconducted based on Born’s criteria using elastic constants. Subsequently,electronic band structures and partial and total densities of states are computedfor antiperovskite GeNCa3. The electronic band structure of thecompound reveals a metallic character with highest contribution to theconductivity Ge 4p and Ca 3d states. Moreover, phonon distribution curve is obtainedby employing the linear response technique. The results indicate a dynamicallystable compound. Finally, thermodynamic properties such as entropy and specificheat value and the results are presented.

first principle calculations antiperovkites phonon elastic constants

E. C. C. d. Souza and R. Muccillo, ''Properties and Applications of Perovskite Proton Conductors'', Materials Research, 13, pp. 385-394, 2010.

K. Haddadi, A. Bouhemadou, L. Louail and Y. Medkour, ''Structural, Elastic and Electronic Properties of XNCa3 (X= Ge, Sn and Pb) Compounds'', Solid State Communications, 149, 15-16, pp. 619-624, 2009.

M. Bilal, S. Jalali-Asadabadi, R. Ahmad and I. Ahmad, ''Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory'', Journal of Chemistry, 2015, pp. 11, 2015.

R. Sharma, S. Dwivedi and Y. Sharma, ''Hydrides of Ypd3: Electronic Structure and Dynamic Stability'', International Journal of Hydrogen Energy, 40, 2, pp. 1071-1082, 2015.

S. Iqbal, G. Murtaza, R. Khenata, A. Mahmood, A. Yar, et al., ''Electronic and Optical Properties of Ca3mn (M = Ge, Sn, Pb, P, as, Sb and Bi) Antiperovskite Compounds'', Journal of Electronic Materials, 45, 8, pp. 4188-4196, 2016.

M. Y. Chern, D. A. Vennos and F. J. Disalvo, ''Synthesis, Structure, and Properties of Anti-Perovskite Nitrides Ca3mn, M=P, as, Sb, Bi, Ge, Sn, and Pb'', Journal of Solid State Chemistry, 96, 2, pp. 415-425, 1992.

D. Cherrad, D. Maouche, L. Louail and M. Maamache, ''Ab Initio Comparative Study of the Structural, Elastic and Electronic Properties of SnaMn3(a=N,C) Antiperovskite Cubic Compounds'', Solid State Communications, 150, 15, pp. 782-787, 2010.

M. Moakafi, R. Khenata, A. Bouhemadou, F. Semari, A. H. Reshak, et al., ''Elastic, Electronic and Optical Properties of Cubic Antiperovskites Sbnca3 and BiNCa3'', Computational Materials Science, 46, 4, pp. 1051-1057, 2009.

A. Bouhemadou and R. Khenata, ''Ab Initio Study of the Structural, Elastic, Electronic and Optical Properties of the Antiperovskite SbNMg3'', Computational Materials Science, 39, 4, pp. 803-807, 2007.

M. Bilal, Saifullah, I. Ahmad, S. Jalali-Asadabadi, R. Ahmad, et al., ''Dft and Post-Dft Studies of Metallic Mxy3-Type Compounds for Low Temperature Te Applications'', Solid State Communications, 243, Supplement C, pp. 28-35, 2016.

S. Lin, Y. Huang, J. Lin, P. Tong, W. Song, et al., ''Role of Chemical Doping on the Enhancement of Thermoelectric Performance in Metal-Based Thermoelectric System SnCCo3'', Journal of Alloys and Compounds, 688, Part A, pp. 565-570, 2016.

R. Iqbal, M. Bilal, S. Jalali-Asadabadi, H. A. RahnamayeAliabad and I. Ahmad, ''Theoretical Investigation of Thermoelectric and Elastic Properties of Intermetallic Compounds Sctm (Tm = Cu, Ag, Au and Pd)'', International Journal of Modern Physics B, 0, 0, pp. 1850004,

K. Haddadi, A. Bouhemadou and L. Louail, ''Structural, Elastic and Electronic Properties of the Hexagonal Anti-Perovskites SbNBa3 and BiNBa3'', Computational Materials Science, 48, 4, pp. 711-718, 2010.

M. Bilal, I. Ahmad, S. J. Asadabadi, R. Ahmad and M. Maqbool, ''Thermoelectric Properties of Metallic Antiperovskites Axd3 (a=Ge, Sn, Pb, Al, Zn, Ga; X=N, C; D=Ca, Fe, Co)'', Electronic Materials Letters, 11, 3, pp. 466-480, 2015.

K. Haddadi, A. Bouhemadou, L. Louail and Y. Medkour, ''Structural, Elastic and Electronic Properties of XnCa3 (X = Ge, Sn and Pb) Compounds'', Solid State Communications, 149, 15, pp. 619-624, 2009.

R. Niewa, W. Schnelle and F. Wagner, ''Synthesis, Crystal Structure, and Physical Properties of (Ca3n) Tl'', Zeitschrift fur Anorganische und Allgemeine Chemie, 627, 3, pp. 365-370, 2001.

J. Jäger, D. Stahl, P. C. Schmidt and R. Kniep, ''Ca3aun: Ein Calciumauridsubnitrid'', Angewandte Chemie, 105, 5, pp. 738-739, 1993.

C. Okoye, ''First-Principles Optical Calculations of Asnmg 3 and SbNMg3'', Materials Science and Engineering: B, 130, 1, pp. 101-107, 2006.

I. Shein and A. Ivanovskii, ''Electronic Band Structure and Chemical Bonding in the New Antiperovskites AsNMg3 and SbNMg3'', Journal of Solid State Chemistry, 177, 1, pp. 61-64, 2004.

F. Gäbler, M. Kirchner, W. Schnelle, U. Schwarz, M. Schmitt, et al., ''(Sr3n)E and (Ba3n)E (E= Sb, Bi): Synthesis, Crystal Structures, and Physical Properties'', Zeitschrift fur Anorganische und Allgemeine Chemie, 630, 13‐14, pp. 2292-2298, 2004.

S. Iqbal, G. Murtaza, R. Khenata, A. Mahmood, A. Yar, et al., ''Electronic and Optical Properties of Ca3mn (M= Ge, Sn, Pb, P, as, Sb and Bi) Antiperovskite Compounds'', Journal of Electronic Materials, 45, 8, pp. 4188-4196, 2016.

P. Hohenberg and W. Kohn, ''Inhomogeneous Electron Gas'', Physical Review, 136, 3B, pp. B864-B871, 1964.

W. Kohn and L. J. Sham, ''Self-Consistent Equations Including Exchange and Correlation Effects'', Physical Review, 140, 4A, pp. A1133-A1138, 1965.

G. Paolo, B. Stefano, B. Nicola, C. Matteo, C. Roberto, et al., ''Quantum Espresso: A Modular and Open-Source Software Project for Quantum Simulations of Materials'', Journal of Physics: Condensed Matter, 21, 39, pp. 395502, 2009.

J. P. Perdew, K. Burke and M. Ernzerhof, ''Generalized Gradient Approximation Made Simple'', Physical Review Letters, 77, 18, pp. 3865-3868, 1996.

A. Selgin, N. ARIKAN, M. ÖZDURAN and A. İYİGÖR, ''Computational Investigations of Mechanical and Dynamical Properties of Gold-Based Compounds (X3Au, X= Ti, Zr and V)'', Chinese Journal of Physics, pp. 2018.

M. Methfessel and A. T. Paxton, ''High-Precision Sampling for Brillouin-Zone Integration in Metals'', Physical Review B, 40, 6, pp. 3616-3621, 1989.

S. Baroni, P. Giannozzi and A. Testa, ''Green's-Function Approach to Linear Response in Solids'', Physical Review Letters, 58, 18, pp. 1861-1864, 1987.

S. Baroni, S. de Gironcoli, A. Dal Corso and P. Giannozzi, ''Phonons and Related Crystal Properties from Density-Functional Perturbation Theory'', Reviews of Modern Physics, 73, 2, pp. 515-562, 2001.

N. Arıkan, O. Örnek, Z. Charifi, H. Baaziz, Ş. Uğur, et al., ''A First-Principle Study of Os-Based Compounds: Electronic Structure and Vibrational Properties'', Journal of Physics and Chemistry of Solids, 96-97, pp. 121-127, 2016.

A. İyigör, M. Özduran, M. Ünsal, O. Örnek and N. Arıkan, ''Ab-Initio Study of the Structural, Electronic, Elastic and Vibrational Properties of HfX (X= Rh, Ru and Tc)'', Philosophical Magazine Letters, 97, 3, pp. 110-117, 2017.

I. Shein, K. Shein and A. Ivanovskii, ''Elastic and Electronic Properties and Stability of Srtho3, SrZrO3 and ThO2 from First Principles'', Journal of Nuclear Materials, 361, 1, pp. 69-77, 2007.

N. F. Mott and H. Jones, The Theory of the Properties of Metals and Alloys. 1958: Courier Corporation.

S. Al, N. Arikan, S. Demir and A. Iyigör, ''Lattice Dynamic Properties of Rh2XAl (X= Fe and Y) Alloys'', Physica B: Condensed Matter, 531, pp. 16-20, 2018.

F. D. Murnaghan, ''The Compressibility of Media under Extreme Pressures'', Proceedings of the National Academy of Sciences of the United States of America, 30, 9, pp. 244-247, 1944.

M. Born and K. Huang, Theory of Crystal Lattices, Clarendon. 1956, Oxford.

A. Selgin and A. İYİGÖR, ''A Theoretical Study of Structural, Electronic and Elastic Properties of the Antiperovskite SnNCa3'', Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, pp. DOI: 10.19113/sdufbed. 37948-Online Yayınlanma: 19115.19105. 12018, 2018.

S. F. Pugh, ''Xcii. Relations between the Elastic Moduli and the Plastic Properties of Polycrystalline Pure Metals'', Philosophical Magazine and Journal of Science, 45, 367, pp. 823-843, 1954.

J. Haines, J. Leger and G. Bocquillon, ''Synthesis and Design of Superhard Materials'', Annual Review of Materials Research, 31, 1, pp. 1-23, 2001.

N. Liu, X. Y. Wang and Y. L. Wan, ''First Principle Calculations of Elastic and Thermodynamic Properties of Ir3Nb and Ir3V with L1(2) Structure under High Pressure'', Intermetallics, 66, pp. 103-110, 2015.

D. G. Pettifor, ''Theoretical Predictions of Structure and Related Properties of Intermetallics'', Materials Science and Technology, 8, 4, pp. 345-349, 1992.

R. Johnson, ''Analytic Nearest-Neighbor Model for Fcc Metals'', Physical Review B, 37, 8, pp. 3924, 1988.

S. Al, N. Arikan and A. Iyigör, ''Investigations of Structural, Elastic, Electronic and Thermodynamic Properties of X2TiAl Alloys: A Computational Study'', Zeitschrift für Naturforschung A, 73, 9, pp. 859-867, 2018.