Abstract
The density functional theory was employed in order to study the structural, electronic, and magnetic properties of the AlxV1-xN (x=0.25, 0.50, and 0.75) compound in the wurtzite-type structure. The calculations were executed using the method based on pseudopotential, employed exactly as implemented in Quantum ESPRESSO code. For the description of the electron-electron interaction, generalized gradient approximation (GGA) was used. The analysis of the structural properties shows that the lattice constant increases with the concentration of Al atoms, but the functional relations are not linear. The electronic density studies show that the Al0.25V0.75N and Al0.50V0.50N compounds exhibit a half-metallic behavior, while Al0.75V0.25N is metallic. This compound exhibits a ferromagnetic character with a magnetic moment of 2 µβ/atom-V. The ground-state ferromagnetic behavior essentially comes from the polarization of the V-3d that crosses the Fermi level. These compounds are good candidates for potential applications in spintronics and as spin injectors. Key words: Density functional theory (DFT), half-metallic ferromagnetism, structural and electronic properties.
Highlights
AlN stabilizes in the wurtzite (WZ) structure in bulk form (Nakamura et al, 1997)
To determine the structural properties in the ground state, such as the lattice constant (a0), equilibrium volume (V0), bulk modulus (B0), and total energy (E0) of the binary compounds AlN and VN and of the three allowed ternary compounds, AlxV1-xN (x=0.25, 0.50, and 0.75), in the wurtzite structure, the total energy was calculated as a function of the volume
It was found that the lattice constant increases with the concentration x of Al atoms, obeying a quadratic dependence
Summary
AlN stabilizes in the wurtzite (WZ) structure in bulk form (Nakamura et al, 1997). AlN, as the semiconductor material with the largest band-gap has many superior properties and is the best material for constructing devices in the violet region, and it is used as an electronic packaging material, and is applied to optical disks and lithographic photo masks as well (Jonnard et al, 2004; Carcia et al, 1996; Carcia et al, 1997). Wurtzite AlN has the largest direct band gap, at 6.1 eV, as well as high acoustic velocity, which distinctly opens up the possibility of fabrication of various optical devices in the ultraviolet wave length region and different surface acoustic wave devices. Group III semiconductors such as AlN have received great attention because of their possible use as diluted magnetic semiconductors and their potential applications in the field of spintronics. For these applications, ferromagnetism at room temperature is a requirement. High-temperature ferromagnetism has been reported by many researchers in several types of transition metal (TM)-doped
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