Abstract
The strcutral, electronic and thermodynamic proerties of Ag2GdSi, Ag2GdSn and Ag2GdPb Heusler alloys are investigated using first-principles calculations of density functional theory (DFT) through linearized augmented plane waves (FP-LAPW) implemented within Wien2k software package. Structural, electronic and thermodynamic investigations of Ag2GdSi, Ag2GdSn and Ag2GdPb Heusler alloys are performed. Moreover, details regarding the lattice parameters, bulk modulus and its pressure derivative, band structure and density of states are elaborated upon.
About the authors
Mahdjoub Kheireddine Zoubir was born in 1985. He is a PhD candidate in Physics and the Chemistry of Materials. He is a researcher at the Physico-Chemistry of Advanced Materials Laboratory, University of Djillali Liabes, Algeria. He has performed experimental research on Heusler alloys at the University of Malaya in Malaysia. Mahdjoub is currently a Lecturer at the University of Sidi-Bel-Abbes, Algeria and has participated in several conferences.
Dr. Belkharroubi Fadila was born in 1965. She has Doctorate of Science in Material Science. She works at the Science and Technology University USTO-MB in Oran. She is a member of the Advanced Materials Physics and Chemistry Laboratory, Department of Physics, University of Sidi-Bel-Abbes, Algeria.
Dr. Boudia Keltouma was born in 1972. She has a Doctorate of Science in Material Science. She works at the Tissemsilt Center University of Algeria. She has participated in Doctoral Training specializing in nano-physics at the Tissemsilt University Center, and in Doctoral Training, specializing in material physics, at the Tahar Moulay University of Saida.
Ameri Ibrahim was born in 1994. He is a PhD Candidate in Condensed Matter Physics at the Advanced Materials Physics and Chemistry Laboratory, Department of Physics, University of Sidi-Bel-Abbes, Algeria.
Blaha Lamia Farah was born in 1994. She is a PhD Candidate in Physical Materials in the Department of Materials and Sustainable Development, University of Sidi-Bel-Abbes in Algeria.
Prof. Dr. Yarub Al-Douri was born in 1969. He has a Doctorat d’Etat in Materials Science. He is working at University of Malaya, Malaysia, Visiting Professor at Bahcesehir University, Turkey and University of Sidi-Bel-Abbes, Algeria. He has initiated a Nanotechnology Engineering MSc Program and Nano Computing Laboratory, the first in Malaysia. He has received numerous accolades. Al-Douri is Editor-in-Chief of Experimental and Theoretical NANOTECHNOLOGY, Editor-in-Chief of World Journal of Nano Science and Engineering and Associate Editor of Nano-Micro Letters (Q1).
AMERI Mohammed was born in 1967. He has Doctorat d’Etat in Materials Science. He works at the University of Djillali Liabes Sidi-Bel-Abbes and is Head of the Laboratory of Physical Chemistry for Advanced Materials.
References
1 H. Chunxiao, Z. Kanghou, C. Lili: Partial phase diagram of the AgxCu1-xGd ternary system, Journal of Alloys and Compounds 179 (1992), , pp. L29-L33 DOI:10.1016/0925-8388(92)90198-I10.1016/0925-8388(92)90198-ISearch in Google Scholar
2 P. Blaha, K. Schwarz, G. H. K. Medsen, D. Kvasnicka, J. Luitz: WIEN2k: An Augmented Plane Wave Local Orbitals Program for Calculating Crystal Properties, Technical University, Vienna, Austria (2001)Search in Google Scholar
3 K. M. Wong, S. M. Alay, Y. Fang, A. Shaukat, Y. Lei: Spatial distribution of neutral oxygen vacancies on ZnO nanowire surfaces: An investigation combining confocal microscopy and first principles calculations, Journal for Applied Physics 114 (2013), pp. 034901-034913 DOI:10.1063/1.481351710.1063/1.4813517Search in Google Scholar
4 S. Aouimer, M. Ameri, D. Bensaid, N. E. Moulay, A. Z. Bouyakoub, F. Z. Boufadi, I. Ameri, Y. Al-Douri: The elastic, electronic and thermodynamic properties of a new Cd based full heusler compounds – A theoretical investigation using DFT based FP-LMTO approach, Acta Physica Polonica A 136 (2019), pp. 127-131 DOI:10.12693/APhysPolA.136.12710.12693/APhysPolA.136.127Search in Google Scholar
5 Friha Khelfaoui, Mohammed Ameri, Djillali Bensaid, Ibrahim Ameri, Y. Al-Douri: Structural, elastic, thermodynamic, electronic, and magnetic investigations of full-Heusler compound Ag2CeAl: FP-LAPW Method, Journal of Superconductivity and Novel Magnetism 31 (2018), pp. 3183-3192 DOI:10.1007/s10948-017-4530-610.1007/s10948-017-4530-6Search in Google Scholar
6 F. Semari, F. Dahmane, N. Baki, Y. Al-Douri, S. Akbudak, G. Uğur, Ş. Uğur, A. Bouhemadou, R. Khenata, C. H. Voon: First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys, Chinese Journal of Physics 56 (2018), pp. 567-573 DOI:10.1016/j.cjph.2018.01.01510.1016/j.cjph.2018.01.015Search in Google Scholar
7 O. Amrich, Mohammed El Amine Monir, H. Baltach, S. Bin Omran, Xiao-Wei Sun, Xiaotian Wang, Y. Al-Douri, A. Bouhemadou, R. Khenata: Half-metallic ferrimagnetic characteristics of Co2YZ (Z = P, As, Sb, and Bi) new full-Heusler alloys: A DFT Study, Journal of Superconductivity and Novel Magnetism 31 (2018), pp. 241-250 DOI:10.1007/s10948-017-4206-210.1007/s10948-017-4206-2Search in Google Scholar
8 J. Belkharroubi Fadila, M. Ameri, D. Bensaid, Moulay Noureddine, I. Ameri, Smain Mesbah, Y. Al-Douri: Structural, magnetic, electronic and mechanical properties of full-Heusler alloys Co2YAl (Y = Fe, Ti): First principles calculations with different exchange-correlation potentials, Journal of Magnetism and Magnetic Materials 448 (2018), pp. 208-220 DOI:10.1016/j.jmmm.2017.06.04810.1016/j.jmmm.2017.06.048Search in Google Scholar
9 J. Zutic, J. Fabian, S. D. Sarma: Spintronics: Fundamentals and applications, Reviews of Modern Physics 76 (2004), pp. 323-234 DOI:10.1103/RevModPhys.76.32310.1103/RevModPhys.76.323Search in Google Scholar
10 J. P. Perdew, Y. Wang: Accurate and simple analytic representation of the electron-gas correlation energy, Physical Review B 45 (1992), pp. 13244-13251 DOI:10.1103/PhysRevB.45.1324410.1103/PhysRevB.45.13244Search in Google Scholar
11 J. P. Perdew, S. Burke, M. Ernzerhof: Generalized gradient approximation made simple, Physical Review Letters 77 (1996), pp. 3865-3872 DOI:10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865Search in Google Scholar PubMed
12 M. A. Blanco, E. Francisco: GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model, Computer Physics Communications 158 (2004), pp. 57-72 DOI:10.1016/j.comphy.2003.12.00110.1016/j.comphy.2003.12.001Search in Google Scholar
13 M. Zhang, Z. Liu, H. Hu, G. Liu, Y. Cui, G. Wu, E. Bruck, F. R. de Boer, Y. Li: Half-metallic ferromagnetism in hypothetical semi-Heusler alloys NiVM (M = P,(M = P, As, Sb, S, Se, and Te), Journal of Applied Physics 95 (2004), pp. 7219-7221 DOI:10.1007/s10948-016-3369-610.1007/s10948-016-3369-6Search in Google Scholar
14 F. D. Murnaghan: The compressibility of media under extreme pressures, Proceedings of the National Academy of Sciences USA 30 (1944), pp. 244-247 DOI:10.1063/1.168723210.1063/1.1687232Search in Google Scholar
15 F. Peng, H. Z. Fu, X. L. Cheng: First-principles calculations of thermodynamic properties of TiB2 at high pressure, Physica B 400 (2007), pp. 83-87 DOI:10.1016/j.physb.2007.06.02010.1016/j.physb.2007.06.020Search in Google Scholar
16 F. Peng, H. Z. Fu, X. D. Yang: Ab initio study of phase transition and thermodynamic properties of PtN, Physica B 403 (2008), pp. 2851-2855 DOI:10.1016/j.physb.2008.02.02210.1016/j.physb.2008.02.022Search in Google Scholar
17 S. F. Pugh: XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, Philosophical Magazine 45 (1954), pp. 823-843 DOI:10.1080/1478644080852049610.1080/14786440808520496Search in Google Scholar
18 M. Ameri, B. Abdelmounaim, M. Sebane, R. Khenata, D. Varshney, B. Bouhafs, I. Ameri: First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe4P12 compound for thermoelectric applications, Molecular Simulation 40 (2014), pp. 1236-1243 DOI:10.1080/08927022.2013.85489810.1080/08927022.2013.854898Search in Google Scholar
© 2021 Walter de Gruyter GmbH, Berlin/Boston, Germany
