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• W2889270568 abstract "The first-principles calculations based on density functional theory (DFT) were carried out in investigating electronic structures and ferromagnetism of Fe 3 Si films epitaxial on MgO(001). Firstly, the various geometric structures of Fe 3 Si(001)//MgO(001) constructed near lattice constant c = 3.995 Å were optimized to gain the most steady equilibrium state at c = 3.980 Å. Then, the calculated cohesive energy and negative heat of formation indicate that Fe 3 Si(001)//MgO(001) formed in this manner obtain high structural stability. The calculated results of spin-polarized energy band structures and density of states show that Fe 3 Si(001)//MgO(001) exhibit the metallic feature whose bonding orbitals are constituted by covalent bond and metallic bond. Two peaks located in both the sides of the Fermi level and the total density of states (TDOS) in this energy range are all due to the Fe 3d states, which implies that the pseudo energy gap exists in the Fermi level and covalent electron orbit hybridization takes place. Ferromagnetism of Fe 3 Si(001)//MgO(001) are determined by the 3d states of Fe atoms. There are two occupied sites for Fe atoms with different local magnetic moments, which is 1.34 [Formula: see text]/atom for Fe[A, C] atoms and a value of 2.68 [Formula: see text]/atom for Fe[B] atoms, likewise indicating Fe 3 Si films epitaxial on MgO(001) are ferromagnetic." @default.
• W2889270568 created "2018-09-07" @default.
• W2889270568 creator A5001935045 @default.
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• W2889270568 date "2018-09-13" @default.
• W2889270568 modified "2023-10-18" @default.
• W2889270568 title "First-principles calculations of electronic structures and ferromagnetism of Fe3Si(001)//MgO(001) films" @default.
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• W2889270568 doi "https://doi.org/10.1142/s0217979218502727" @default.
• W2889270568 hasPublicationYear "2018" @default.
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