Abstract
A theoretical study of magnetic, electronic structure, mechanical and thermodynamic properties of Cr2TaZ (Z = Al, Ga and Sb) Heusler alloys has been extensively investigated by the full-potential linearized augmented plane wave (FP-LAPW) method with the Generalized Gradient Approximation (GGA). Structural parameters such as lattice constant \((a)\), bulk modulus \((B)\) and first pressure derivative of bulk modulus \(({B}^{,})\) were obtained by using the Murnaghan equation. The calculated lattice constants for Cr2TaAl, Cr2TaGa and Cr2TaSb alloys are for 61,029, 61,170 and 60,795 Å, respectively. It is found that the L21-type (AlCu2Mnl-type) structure is energetically more stable than the X-type (CuHg2Ti-type) structure due to the lower total energy. The results of elastic constants robustness show that the mechanical stability of Cr2TaZ (Z = Al, Ga and Sb) can be well-maintained. The calculated electronic band structure reveals the metallic nature of Cr2TaZ (Z = Al, Ga and Sb) and its total magnetic moment of 2.00 \({\mu }_{B}\) is mainly contributed by Cr atom from strong spin splitting effect, as indicated with the distinctive distributions of the density of states in two spin directions. Furthermore temperature and pressure dependence of thermodynamic properties of these materials have been examined in the ranges (0–1400 K) and (0–25 GPa), respectively.
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References
W E Pickett and J S Moodera Phys. Today. 54 39 (2001)
J de Boeck, et al. Semicond. Sci. Technol. 17 342 (2002)
S A Wolf, D D Awschalom, R A Buhrman, J M Daughton, S von Molnar, M L Roukes and A Y Chtchelkanova D M Treger Science 294 1488 (2001)
G A Prinz Science 282 1660 (1998)
Y Ohno, D K Young, B Beshoten, F Matsukura, H Ohno and D D Awschalom Nature 402 790 (1999)
T Dietl, H Ohno and F Matsukura J Cibert and D Ferrand Science 287 1019 (2000)
I Asfour Indian J Phys 97 3901 (2023)
I Galanakis Rev. B 66 134428 (2002)
F Heusler Verhandlungen Dtsch. Phys. Ges. 5 219 (1903)
R A de Groot and F M Mueller J. Buschow Phys. Rev. Lett. 50 2024 (1983)
T Graf, G H Fecher, J Barth, J Winterlik and C Felser J. Phys. D Appl. Phys. 42 084003 (2009)
R Jain, N Lakshmi, V Jain, V Jain, A R Chandra and K Venugopalan J. Magn. Magn. Mater. 448 278 (2018)
H P Han Adv. Mater. Res. 690 590 (2013)
M K Hussain, G Y Gao, K L Yao and J Supercond Novel Magn. 28 3285 (2015)
M K Hussain, G Y Gao and K L Yao, Int. J. Mod. Phys. B 29 1550175 (2015)
Z Yao Phys. Lett. 101 062402 (2012)
H Ai, X Liu, B Yang, X Zhang and M Zhao J. Phys. Chem. C 122 1846 (2018)
T Sekimoto, K Kurosaki, H Muta and S Yamanaka J. Alloys Compd. 407 326 (2006)
E P Wohlfahrth and K H J Bushow Ferromagnetic Materials, vol 4 (Amsterdam: Elsevier)) (1998)
X Dai, G Liu, G H Fecher, C Felser, Y Li and H Liu J. Appl. Phys. 105 07E901 (2009)
P Blaha, K Schwarz and G K H Madsen D Kvasnicka and J Luitz WIEN2K, an Augmented Plane Wave þLocal orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz: Technische Universität, Wien, Austria) (2001)
P Hohenberg and W Kohn Phys. Rev. B 136 864 (1964)
I Asfour J. Supercond. Nov. Magn. 34 647 (2021)
M Petersen, F Wagner, L Hufnagel, M Scheffler, P Blaha and K Schwarz Comput. Phys. Commun. 126 294 (2000)
W Kohn and L J Sham Phys. Rev. A 140 1133 (1965)
J P Perdew, S Burke and Y Wang Phys. Rev. B 54 16533 (1996)
P Guss, M E Foster and B M Wong J. Appl. Phys. 115 034908 (2014)
Z Zada, et al. J. Mol. Struct. 1268 133698 (2022)
Z Zada, A A Khan, R Zada, A H Reshak, G Murtaza and M Saqib J. Bila Indian J. Phys. 96 3151 (2022)
Z Zada, A A Khan, A H Reshak, M Ismail, S Zada, G Murtaza, M Saqib, M M Ramli and J Bila J. Mol. Struct. 1252 132136 (2022)
F D Murnaghan Proc. Natl. Acad. Sci. USA 30 244 (1944)
I Asfour J. Supercond. Nov. Magn. 33 2837 (2020)
I Asfour Indian J. Phys. 98 497 (2024)
I Asfour, Pramana – J. Phys. 94 161 (2020)
M A Ali, R Ullah, T I Al-Muhimeed, A A AlObaid, S Bibi, N A Kattan, N Rashid and G Murtaza Eur. Phys. J. Plus 136 568 (2021)
M J Mehl Phys. Rev. B 47 2493 (1993)
F Chu, Y He, D J Thome and T E Mitchell Scr. Metall. Mater. 33 1295 (1995)
S A Dar, M A Ali and V Srivastava Eur. Phys. J. B 93 102 (2020)
I Asfour and D Rached Mechanical Engineering 7 16 (2019)
J C Slater J. Phys. Chem. 41 3199 (1964)
M K Hussain Materials Science and Engineering: B 264 114922 (2021)
A M Mebed and M A Ali International Journal of Modern Physics B. 37 22350163 (2023)
A Candan, G Ugur, Z Charifi, H Baaziz and M R Ellialtioglu J. Alloy. Comp. 560 215 (2013)
M A Blanco, E Francisco and V Luana Comput. Phys. Commun. 158 57 (2004)
I Asfour Russ. J. Phys. Chem. 97 2731 (2023)
M A Ali, T Alshahrani and G Murtaza Mater. Sci. Semicond. Process. 127 105728 (2021)
M. Florez, J.M. Recio, E. Francisco, M.A. Blanco and A. Martin Pendas Phys. Rev. B 66 144112 (2002)
E Francisco Rev. B 63 094107 (2001)
R Ullah, M A Ali and G Murtaza Mater. Sci. Semicond. Process. 122 105487 (2021)
B Ali et al. Int. J. Quantum Chem. 124 e27294 (2023)
R J Soulen et al. Science 282 85 (1998)
M A Ali, R Ullah, S A Dar, G Murtaza, A Khan and A Mahmood Phys. Scr. 95 075705 (2020)
J P Poirier Introduction to the Physics of the Earth's Interior, (Cambridge University Press, Oxford) p. 39 (2000)
M A Ali, S A Dar, A A AlObaid, T I Al-Muhimeed, H H Hegazy, G Nazir and G Murtaza J. Phys. Chem. Solids. 159 110258 (2021)
A T Petit and P L Dulong Ann. Chim. Phys. 10 395 (1819)
P Debye Ann. Phys. 397 89 (1912)
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Asfour, I. Electronic, structural, magnetic and thermodynamic properties of the half-metallic ferromagnetic compounds containing chrome and tantalum Cr2TaZ (Z = Al, Ga and Sb). Indian J Phys (2024). https://doi.org/10.1007/s12648-024-03236-x
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DOI: https://doi.org/10.1007/s12648-024-03236-x