Investigating the structural, electronic, and magnetic properties of Cd_1–xV_xTe: insights from first-principles calculations

Abstract

In our study, we aim to investigate the structural, electronic, and magnetic properties of Cd 1–x V x Te, a diluted magnetic semiconductor with a Cadmium Telluride (CdTe) structure. To achieve this, we employ the full potential linear augmented plane wave method implemented in the CASTEP code, which allows us to accurately simulate the behavior of the system. To describe the electronic exchange and correlation effects, we adopt the Generalized Gradient Approximation (GGA) within the Density Functional Theory (DFT) framework. This choice of methodology ensures reliable and accurate calculations of the electronic and magnetic properties of Cd 1–x V x Te. Our results reveal that the substitution of Cadmium by Vanadium (V) into the (Cd) site of the CdTe lattice does not alter the zinc blende crystal structure, demonstrating the stability and structural integrity of the system. Furthermore, our calculations demonstrate that the introduction of Vanadium impurities leads to spin polarization within the material, resulting in the emergence of a magnetic moment. Notably, we find that a Vanadium concentration of approximately x ≈ 0.12 leads to the strongest magnetic properties, characterized by a significant magnetic moment. These findings provide valuable insights into the behavior and potential applications of Cd 1–x V x Te as a diluted magnetic semiconductor, shedding light on the interplay between structural, electronic, and magnetic properties in this material.