First principal study of structural, electronic, magnetic, thermodynamic, optical and thermoelectric properties of Nd(Co 1-x Fex)2 (x=0 to 1)

• Published in: The Journal of physics and chemistry of solids 2023-05, Vol.176, p.111194, Article 111194
• Main Authors: Ezaier, A., Masrour, R., Hamedoun, M., Kharbach, J., Rezzouk, A., Hourmatallah, A., Benzakour, N., Bouslykhane, K.
• Format: Article
• Language: English
• Subjects: Density functional theory; FP-LAPW; GGA; Intermetallic compound; Optical properties; Thermoelectric properties; Total magnetic moment
• ISSN: 0022-3697; 1879-2553
• DOI: 10.1016/j.jpcs.2022.111194

The structural, electronic, magnetic, thermodynamic, optical and thermoelectric properties of Nd (Co1-xFex)2 compounds are studied using density functional theory (DFT), based on full-potential linearized augmented plane waves (FPLAPW), with the generalized gradient approximation (GGA) and GGA + U (with a Hubbard parameter “U"). The results obtained from the total magnetic moment equal to 17.73 μB/f.u. for Nd(Co0.5 Fe0.5)2 alloy by the GGA method and 18.21 μB/f.u for the Nd(Co0.25 Fe0.75)2 alloy in the case of GGA + U. The effects of temperature on some thermal properties are studied with the quasi-harmonic Debye model. The heat capacity CV converges towards a limit value of 148 J/mol.K. The optical and thermoelectric properties are studied. Indeed, the results show that the compound Nd(Co0.25 Fe0.75)2 has a considerable value of static part of ε1(0) = 654, of the static refractive index n(0) = 28.0, of the reflectivity at zero frequency R(0) = 0.88 and optical conductivity of 10431(Ω.cm)−1. •Magnetoelectronic and thermoelectric properties of Nd(Co1-xFex)2 are studied.•Effects of temperature on some thermal properties are studied with the quasi-harmonic Debye model.•Heat capacity CV converges towards a limit value of 148 J/mol.K.•Results show that the Nd(Co0.25 Fe0.75)2 has a considerable value of static part of ε1(0).•Static refractive index of the reflectivity at zero frequency and optical conductivity were found.