Electronic aspects of formation and properties of local structures around Mn in Cd1−xMnxTe1−ySey

Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd1-xMnxTe alloy

“…In view of its great technological importance, Cd1-xMnxTe alloy has been a subject of various theoretical investigations, from empirical [11] to first principles based on the density functional theory (DFT) [12][13][14][15][16][17][18][19]. Although the overall picture regarding its structural, electronic and optical properties has been thoroughly studied, some details concerning energy position and hybridization of the Mn 3d-state are still questionable.…”

“…Although the overall picture regarding its structural, electronic and optical properties has been thoroughly studied, some details concerning energy position and hybridization of the Mn 3d-state are still questionable. Most of the published ab initio studies were performed using the pseudo-potential or the full-potential linearized-augmented plane wave methods within the local density approximation (LDA) [12] or the generalized gradient approximation (GGA) [13][14][15][16][17][18][19]. One of the main drawbacks of DFT approximations, such as the LDA and GGA, is the underestimation the band gap of semiconductors and insulators compared to the experimental gaps.…”

Local, electronic and surface structure of multi-component Fe-doped CdTe(S) systems

“…Iron-doped II-VI semiconductors exhibit advantageous spectroscopic characteristics which make them particularly suitable for mid-IR laser fabrication [1][2][3]. These materials are also prospective for spintronics applications [4,5] and can serve as convenient model systems for studying mechanisms of magnetic interaction [6], effects related to charge order [7] and atomic correlations [8,9]. In multi-component II-VI semiconductors replacement of group II cation and/or group VI anion offers possibility to simultaneously adjust the band gap and lattice constant [10] and allows for independent engineering of the Fe absorption and photoluminescence bands' positions by varying composition, type and amount of the substitute ions [11].…”

Survey of electronic properties and local structures around Fe in selected multinary chalcogenides

“…Within this prospective research field huge efforts are being made in order to realize diluted magnetic semiconductors (DMSs), materials which can sustain ferromagnetic order above room 3 temperature. In search for the room temperature ferromagnetism (RTFM) in DMSs [6][7][8][9][10] along with the most extensively studied Mn-based systems [3,[11][12][13], possibilities to utilize other TM impurities (Fe, Co, Cr, …) in various wide band-gap semiconductor hosts are also being explored [6,[14][15][16][17][18]. Iron-based DMSs are promising in this respect, with RTFM already achieved in a number of III-V [19,20], and II-VI semiconductor hosts [21][22][23][24].…”

“…Partial substitution of the chalcogen ion (Ch) offers an additional possibility to tailor material properties (i.e. crystal structure, electronic and magnetic properties) [13,25,26]. The most striking effect of the Ch ion substitution can be seen in the new family of iron chalcogenide superconductors Fe(Te, Se, S) [27][28][29], where Te substitution by S promotes superconductivity in otherwise nonsuperconductive FeTe [28], whereas partial substitution of Se by Te increases superconducting temperature of FeSe [29].…”