First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

• Autorzy: Bendouma D , Allel M. , Mustapha I. B. , Miloud B. , Abdelkader T.

Identyfikatory

DOI

10.1515/msp-2015-0033

• Języki publikacji: EN

Abstrakty

EN

In the present work, we have investigated the structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides in the B2 structure, using first-principle calculations of the density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k code, in which the energy of exchange and correlation are treated by the generalized gradient approximation (GGA), proposed in 1996 by Perdew, Burke and Ernzerhof (PBE). The ground state properties have been calculated and compared with other calculations, and the electronic structures of all FeAl, CoAl, and NiAl compounds exhibited a metallic behavior. It was depicted that the density of states is characterized by the large hybridization between the s-p (Al) and 3d (Fe, Co, and Ni) states, which creates the pseudogap in the region of anti-bonding states. Moreover, the band structures of FeAl, CoAl, and NiAl are similar to each other and the difference between them is in the energy level of each band relative to the Fermi level.

Słowa kluczowe

EN

first principle calculations; intermetallics; electronic structures

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2015
• Tom: Vol. 33, No. 2
• Strony: 251--258
• Opis fizyczny: Bibliogr. 42 poz., rys., tab.

Twórcy

autor

Bendouma D

• Faculty of Sciences, Department of Physics, Dr. Tahar Moulay University of Saida, 20000 Saida, Algeria
• Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabes University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes, Algeria

autor

Allel M.

• Faculty of Physics, Department of Materials and Components, U.S.T.H.B. Algiers, Algeria

autor

Mustapha I. B.

• Faculty of Physics, U.S.T.H.B. Algiers, Algeria

autor

Miloud B.

• Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabes University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes, Algeria

autor

Abdelkader T.

• Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabes University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes, Algeria

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