Abstract
Direct supercell approach calculations of the magnetic exchange interactions in Mn-doped ScN was carried out in the local spin density approximation by using the muffin-tin-orbital Green's function method. We found that magnetic interactions are long range interactions and affected by the randomness, band gap corrections, and carrier concentrations. Using total energy minimization approach we found that the global energy minimum of MnN is obtained for zinc-blende structure. If the compound is compressed by 6%, the energy minimum corresponds to the rock-salt structure in disagreement with the experimentally observed tetragonal distorted rock-salt structure, known as -phase. An isostructural phase transition for alloys from MnN -phase to -ScN phase was found to occur at a hydrostatic pressure of 18 GPa. We predict above room temperature for Mn concentrations of about 10% in ScN : Mn system.
Highlights
The undergoing intensive research and the current industrial and technological interests in the field of spintronics stimulate the search for high-Curie-temperature diluted magnetic semiconductors (DMSs)
Having confirmed that ScN : Mn can behave as a DMS, we turn our attention to study the structural properties of MnxSc1-xN alloys
We found that ScN/GaN and ScN/InN superlattices can exhibit isostructural phase transitions (IPTs) at certain values of hydrostatic pressure
Summary
The undergoing intensive research and the current industrial and technological interests in the field of spintronics stimulate the search for high-Curie-temperature diluted magnetic semiconductors (DMSs). There is an interest in finding an alternative semiconductor host and magnetic dopants like Mn with Tc above room temperature. One limitation of the traditional semiconductors tried up to now is the small solubility of magnetic dopants like Mn in them. To conquer this problem we, alternatively, propose the less known rock-salt structure ScN semiconductors, because it shares a common crystal structure with magnetic (or antiferromagnetic) transition metal nitrides [1]. The exchange magnetic interactions were investigated by fitting the total energies of nearestneighbor pairs of parallel and antiparallel Mn spins to a Heisenberg Hamiltonian. The nearest neighbor exchange interactions can be written as
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