Novel theoretical prediction of physical properties of

Fen +1 CdC n and Mn n+1 SiC n (n=1, 2 and 3): ab-inition

calculations.
Fouâd Keramsi1 , Moued Mebrek2,3 , Mohamed Berberb2,3
a
Département de Physique, Institut des Sciences de la Nature et de Vie & Sciences Exactes (SNV-SE), Université
Ahmed ZABANA de Relizane, 48000 Relizane, Algeria
b
Centre Universitaire Nour Bachir El Bayadh, 32000 El Bayadh, Algeria
c
Laboratoire d’Instrumentation et Matériaux Avances, Centre Universitaire Nour Bachir El-Bayadh, BP 900 route, 32000
Aflou, Algérie

In this work, we have studied the magnetic stability, structural, electronic, elastic, magnetic, and
thermodynamic properties of the Fen+1CdCn and Mnn+1SiCn. To realize this study, we used the
linearly augmented plane wave method (FP-LAPW) based on density functional theory implanted
in Wien2k code[1]. The exchange–correlation potential is treated with the local density
approximation LSDA[2]. The formation energies were calculated for the three compounds and
showed that these compounds are thermodynamically stable in a ferromagnetic spin configuration.
Further analysis was done to check the mechanical and dynamical stability based on Born criteria
and phonon spectra. The result shows that the increase in the stacked layer increases the rigid layer
mode and the metallicity of the compounds. To understand such behavior, both analysis based on
electron density and topological analysis of electron density was done. Additionally, we show that
the total magnetic moment increases while the number of layers increases. The study also used the
quasi-harmonic method to predict some relevant thermal properties of the three stable compounds.
To check the relative stability of the Max phases Fen+1CdCn and Mnn+1SiCn (n=1, 2, 3) ,we calculated
the formation energy using the following relation [3]:

[( ) ]
'

B0 V0 B B0
E ( V )=E 0+ ' ' V −V 0 + ' ( V −V 0 )
B (B +1) V B
Figure 1 shows the sketches of the 211, 312, 413 Max phases, according to the value of n.

Figure 1: Crystal structure.

References

[1] P Blaha, K Schwarz, G K H Madsen, D Kvasnicka, and J Luitz An Augment. Pl. Wave+ Local
Orbitals Progr. Calc. Cryst. Prop. (2001).
[2] R. Martin, Electronic structure. Cambrigde University Press, 2004.
[3] A Yakoubi, O Baraka, and B Bouhafs Results Phys. 2 58 (2012).