Thermomechanical analysis of the new ferromagnetic MAX-phase compound Mn2VSnC2: Insights from DFT calculations

Ouadha, Ismail; Azzouz-Rached, Ahmed; Rached, H.; Bentouaf, Ali; Rached, D.; Al‐Qaisi, Samah

doi:10.1007/s12043-023-02524-1

Cited by 6 publications

(1 citation statement)

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“…In order to gain a deeper understanding of the structure and properties of many MAB phase compounds, it is extremely urgent to employ the first-principles method based on density functional theory to study these materials. This approach will enable the rapid screening and theoretical design of materials with promising engineering application prospects 7 , 25 – 43 . Currently, there has been research on Ti 3 AlB 2 material, but there is still a lack of corresponding research on materials with similar structures or chemical formulas, such as Zr 3 AlB 2 , Hf 3 AlB 2 , Ta 3 AlB 2 , and other related materials.…”

Section: Introductionmentioning

confidence: 99%

Study on the Infrared and Raman spectra of Ti3AlB2, Zr3AlB2, Hf3AlB2, and Ta3AlB2 by first-principles calculations

Wang,

Chen,

Hao

et al. 2024

Sci Rep

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In this paper, the crystal geometry, electronic structure, lattice vibration, Infrared and Raman spectra of ternary layered borides M3AlB2 (M = Ti, Zr, Hf, Ta) are studied by using first principles calculation method based on the density functional theory. The electronic structure of M3AlB2 indicates that they are all electrical conductors, and the d orbitals of Ti, Zr, Hf, and Ta occupy most of the bottom of the conduction band and most of the top of the valence band. Al and B have lower contributions near their Fermi level. The lightweight and stronger chemical bonds of atom B are important factors that correspond to higher levels of peak positions in the Infrared and Raman spectra. However, the vibration frequencies, phonon density of states, and peak positions of Infrared and Raman spectra are significantly lower because of heavier masses and weaker chemical bonds for M and Al atoms. And, there are 6 Infrared active modes A2u and E1u, and 7 Raman active modes, namely A1g, E2g, and E1g corresponding to different vibration frequencies in M3AlB2. Furthermore, the Infrared and Raman spectra of M3AlB2 were obtained respectively, which intuitively provided a reliable Infrared and Raman vibration position and intensity theoretical basis for the experimental study.

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Section: Introductionmentioning

confidence: 99%