Atomistic simulation of the lattice constants and lattice vibrations in RCo2and Nd1−xRxCo2(R = rare earth)

The physical properties of the electronic structure of TmCo2 and NdCo2 Laves phase compounds in the cubic structure MgCu2 were investigated using the functional density theory (DFT) under the linearized augmented plane wave method with full potential (FP‐LAPW) incorporated into the Wien2k software. In addition, the Hubbard (U) potential, was applied in studying these compounds to treat the correlation effects. The obtained lattice parameters were in good agreement with those found in the relevant literature, besides, there are not values available to make the comparison for the magnetic moments. The Hubbard parameter was applied, and has led to remarkable results for these quantities. Finally, the band structures and the state densities (DOS) of these two compounds were also calculated, where the DOS confirmed the ferromagnetic state of the TmCo2 and NdCo2 intermetallic binary for the two approximations.

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Theoretical study of magneto‐electronic properties of TmCo₂ and NdCo₂ intermetallic compounds through density functional theory calculations

Abdelghani¹,

Bentouaf

Aïssa

et al. 2020

Int J of Quantum Chemistry

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Correlation effect on the electronic structure of RECo2 (RE= Gd and Eu) intermetallic compounds: A comparative study

Mbarek

Bentouaf

Mebsout

2020

Computational Condensed Matter

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Atomistic simulation of the lattice constants and lattice vibrations in RCo₂and Nd₁₋_xR_xCo₂(R = rare earth)

Cited by 2 publications

References 17 publications

Theoretical study of magneto‐electronic properties of TmCo₂ and NdCo₂ intermetallic compounds through density functional theory calculations

Theoretical study of magneto‐electronic properties of TmCo₂ and NdCo₂ intermetallic compounds through density functional theory calculations

Correlation effect on the electronic structure of RECo2 (RE= Gd and Eu) intermetallic compounds: A comparative study

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Atomistic simulation of the lattice constants and lattice vibrations in RCo2and Nd1−xRxCo2(R = rare earth)

Cited by 2 publications

References 17 publications

Theoretical study of magneto‐electronic properties of TmCo2 and NdCo2 intermetallic compounds through density functional theory calculations

Theoretical study of magneto‐electronic properties of TmCo2 and NdCo2 intermetallic compounds through density functional theory calculations

Correlation effect on the electronic structure of RECo2 (RE= Gd and Eu) intermetallic compounds: A comparative study

Contact Info

Product

Resources

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Atomistic simulation of the lattice constants and lattice vibrations in RCo₂and Nd₁₋_xR_xCo₂(R = rare earth)

Theoretical study of magneto‐electronic properties of TmCo₂ and NdCo₂ intermetallic compounds through density functional theory calculations

Theoretical study of magneto‐electronic properties of TmCo₂ and NdCo₂ intermetallic compounds through density functional theory calculations