Effects of 3d Transition Metal Impurities and Vacancy Defects on Electronic and Magnetic Properties of Pentagonal PdS: Competition Between Exchange Splitting and Crystal Fields

In this paper, we first investigate the electronic properties of the two-dimensional structure of dichalcogenide PdS. These properties strongly depend on the crystal field splitting which can change by atomic vacancies (S and Pd vacancies). The main purpose of the present paper is to create remarkable magnetic properties in the system by adding 3d transition metal atoms where the presence of Mn, Cr, and Fe creates the exchange interaction in the system as well as change in the crystal field. The created magnetic properties strongly depend on the competition between exchange interaction and crystal field to separate the levels of d orbitals. In addition, the presence of the transition metals in the structures with S and Pd vacancy has been investigated carefully. The calculations demonstrate that we can achieve an extensive range of magnetic moment up to 3.131 [Formula: see text]. The maximum one is obtained in the presence of Mn and absence of sulfur while some of the doped structures does not have magnetic moment. Our results show that Pd vacancy in the presence of Cr, Mn and Fe metals increases the magnetic property of the PdS structure. The extensiveness and variety of the obtained properties can be used for different magnetic and non-magnetic applications.