DFT computational modeling studies of electronic and magnetic features of transition metal doped <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si15.svg" display="inline" id="d1e225"><mml:mrow><mml:mi>Z</mml:mi><mml:mi>n</mml:mi><mml:mi>T</mml:mi><mml:mi>e</mml:mi></mml:mrow></mml:math>

Abstract

This paper presents a first-principles investigation of the electronic structure and magnetism of dilute magnetic semiconductors (DMSs), with a particular focus on transition-metal-doped Z n T e systems relevant to spintronic applications. Using density functional theory within the local-density approximation, we explore how magnetic impurities influence the electronic states and magnetic interactions in Z n 1 − x T M x T e where T M = 3 d transition metal atoms namely V , C r , M n , and C o and x is the fractional concentration of T M . The total and partial density of states, as well as the calculated Curie temperatures ( T C ) , are carefully analyzed and discussed. Our results demonstrate that the electronic configuration of the dopant atoms plays a crucial role in stabilizing ferromagnetic ordering, revealing distinct trends across different transition-metal elements ( T M ) . The emergence of half-metallic ferromagnetism in Z n 1 − x T M x T e is interpreted in terms of the T M − 3 d electronic states. Using a mean-field theoretical approach, we estimate the Curie temperatures for various DMS systems, obtaining values that align well with available experimental data. These findings provide valuable insights into the underlying mechanisms of magnetism in DMSs and support the development of a comprehensive model for understanding chemical trends, ultimately guiding the design of high − T C materials for future spintronic technologies.