Band structure modifications of Ni3Al caused by the introduction of an interstitial carbon atom

• Published in: Solid state communications Vol. 151; no. 2; pp. 187 - 192
• Main Author: dos Santos, Antônio Vanderlei
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier Ltd 01.01.2011; Elsevier
• Subjects: B. LAPW; C. Electronic structure; Condensed matter: electronic structure, electrical, magnetic, and optical properties; D. Charge transfer; D. Magnetic properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Methods of electronic structure calculations; Other metals and alloys; Physics; B. LAPW; C. Electronic structure; D. Magnetic properties; D. Charge transfer; Band structure; Magnetization; Ground states; Carbon; APW calculations; Experimental result; Electronic structure; Composite materials; Interstitial impurities; Density functional method; Structure modification; Magnetic structure; Generalized gradient approximation; Charge transfer; Magnetic properties
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2010.08.035

The importance of using theoretical methods for first principles calculations to have a better understanding of new material properties gives a detailed study on the properties of the ground state. In the present paper a study was carried out on the effects of a carbon atom inserted into the Ni3Al structure changing its crystalline FCC to a perovskite structure in the form of Ni3AlC. Initially, we show the equilibrium volume of the two composites where there is a good agreement with the experimental value. In addition, we point out a magnetic structure where we find low magnetization in the composite Ni3AlC and reveal an appreciable magnetization in the composite Ni3Al. In order to obtain the results above we used the first-principles method: the Linearized Augmented Plane Wave (LAPW) method within the Generalized Gradient Approximation (GGA). Besides, we carried out a comparison with the experimental results presented in the literature, which showed reasonable agreement between theory and experiment.