Spinelectronic investigation of the quaternary vanadium fluoride Rb2NaVF6: Ab-initio method

M. Berber, N. Bouzouira, H. Abid, A. Boudali, H. Moujri


In this study, we have investigated the structural, electronic, and magnetic properties of the Rb2NaVF6 compound. We have performed our calculations by the use of first-principle methods based on spin-polarized density functional theory, where the electronic exchange-correlation potential is treated by the generalized gradient approximation GGA- PBEsol coupled with the improved TB-mBJ approach. The calculated structural parameters of Rb2NaVF6 are in good agreement with the available experimental data. Rb2NaVF6 exhibits a half-metallic ferromagnetic feature with a spin polarization of 100 % at the Fermi level and a direct large half-metallic gap of 3.582 eV. The total magnetic moments are 2 μB. This material is half-metallic ferromagnets, and it can be potential candidates for spintronics applications at a higher temperature.


DFT; TB-mBJ; Electronic structures; Half-metallic ferromagnetic

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S. A. Wolf, D. D. Awschalom, R. A. Buhrman, J. M. Daughton, von S. von Molnár, M. L. Roukes, A. Y. Chtchelkanova and D. M. Treger, Science (80-. ). 294 (2001) 1488.

S. Umesh and S. Mittal, J. Syst. Archit. 97 (2019) 349.

K. L. Yao, G. Y. Gao, Z. L. Liu and L. Zhu, Solid State Commun. 133 (2005) 301.

G. Y. Gao, K. L. Yao, E. Şaşıoğlu, L. M. Sandratskii, Z. L. Liu and J. L. Jiang, Phys. Rev. B 75 (2007) 174442.

A. Laroussi, M. Berber, A. Mokaddem, B. Doumi, H. Abid and A. Boudali, Acta Phys. Pol. A. 135 .

A. Laroussi, M. Berber, B. Doumi, A. Mokaddem, H. Abid, A. Boudali, H. Bahloul and H. Moujri, Appl. Phys. A 125 (2019) 676.

M. E. A. Monir, A. Bahnes, A. Boukortt, A. B. Reguig and Y. Mouchaal, J. Magn. Magn. Mater. 497 (2020) 166067.

M. S. Khan, L. Shi, B. Zou and S. Ali, Comput. Mater. Sci. 174 (2020) 109491.

J. Marquina, E. Quintero, F. Ruette and Y. Bentarcurt, Chinese J. Phys. 63 (2020) 63.

S. A. Mir and D. C. Gupta, J. Magn. Magn. Mater. 493 (2020) 165722.

A. R. M. Iasir, T. Lombardi, Q. Lu, A. M. Mofrad, M. Vaninger, X. Zhang and D. J. Singh, Phys. Rev. B 101 (2020) 45107.

A. Abada and N. Marbouh, J. Supercond. Nov. Magn. 33 (2020) 889.

J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.

A. D. Becke and E. R. Johnson, (2006) .

F. Tran and P. Blaha, Phys. Rev. Lett. 102 (2009) 226401.

W. Kohn and L. J. Sham, Phys. Rev. 140 (1965) A1133.

K. Schwarz, P. Blaha and G. K. H. Madsen, Comput. Phys. Commun. 147 (2002) 71.

P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G. K. H. Madsen and L. D. Marks, J. Chem. Phys. 152 (2020) 74101.

R. Hoppe, Angew. Chemie Int. Ed. English 5 (1966) 95.

E. Alter and R. Hoppe, Zeitschrift für Anorg. und Allg. Chemie 412 (1975) 110.

F. Birch, Phys. Rev. 71 (1947) 809.

F. Tran, P. Blaha and K. Schwarz, J. Phys. Condens. Matter 19 (2007) 196208.

J. Bai, J.-M. Raulot, Y. Zhang, C. Esling, X. Zhao and L. Zuo, Appl. Phys. Lett. 98 (2011) 164103.

S. Sanvito, P. Ordejón and N. A. Hill, Phys. Rev. B 63 (2001) 165206.

H. Raebiger, A. Ayuela and R. M. Nieminen, J. Phys. Condens. Matter 16 (2004) L457.

U. P. Verma, S. Sharma, N. Devi, P. S. Bisht and P. Rajaram, J. Magn. Magn. Mater. 323 (2011) 394.

V. L. Moruzzi, J. F. Janak and A. R. Williams, Calculated electronic properties of metals, Elsevier, (2013) .

DOI: https://doi.org/10.31349/RevMexFis.66.604


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