Tailoring ferromagnetic chalcopyrites

If magnetic semiconductors are ever to find wide application in real spintronic devices, their magnetic and electronic properties will require tailoring in much the same way that band gaps are engineered in conventional semiconductors. Unfortunately, no systematic understanding yet exists of how, or even whether, properties such as Curie temperatures and band gaps are related in magnetic semiconductors. Here we explore theoretically these and other relationships within 64 members of a single materials class, the Mn-doped II-IV-V2 chalcopyrites, three of which are already known experimentally to be ferromagnetic semiconductors. Our first-principles results reveal a variation of magnetic properties across different materials that cannot be explained by either of the two dominant models of ferromagnetism in semiconductors. Based on our results for structural, electronic, and magnetic properties, we identify a small number of new stable chalcopyrites with excellent prospects for ferromagnetism.Comment: 6 pages with 4 figures, plus 3 supplementary figures; to appear in Nature Material

Electronic structure and magnetism of Mn doped GaN

Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high Curie temperature compared to that of Mn doped GaAs systems. To understand the electronic and magnetic properties, we have studied Mn doped GaN system in detail by a first principles plane wave method. We show here the effect of varying Mn concentration on the electronic and magnetic properties. For dilute Mn concentration, $d$ states of Mn form an impurity band completely separated from the valence band states of the host GaN. This is in contrast to the Mn doped GaAs system where Mn $d$ states in the gap lie very close to the valence band edge and hybridizes strongly with the delocalized valence band states. To study the effects of electron correlation, LSDA+U calculations have been performed. Calculated exchange interaction in (Mn,Ga)N is short ranged in contrary to that in (Mn,Ga)As where the strength of the ferromagnetic coupling between Mn spins is not decreased substantially for large Mn-Mn separation. Also, the exchange interactions are anisotropic in different crystallographic directions due to the presence or absence of connectivity between Mn atoms through As bonds.Comment: 6 figures, submitted to Phys. Rev.

Coordination and chemical effects on the structural, electronic and magnetic properties in Mn pnictides

Simple structures of MnX binary compounds, namely hexagonal NiAs and zincblende, are studied as a function of the anion (X = Sb, As, P) by means of the all-electron FLAPW method within local spin density and generalized gradient approximations. An accurate analysis of the structural, electronic and magnetic properties reveals that the cubic structure greatly favours the magnetic alignment in these compounds leading to high magnetic moments and nearly half-metallic behaviour for MnSb and MnAs. The effect of the anion chemical species is related to both its size and the possible hybridization with the Mn $d$ states; both contributions are seen to hinder the magnitude of the magnetic moment for small and light anions. Our results are in very good agreement with experiment - where available - and show that the generalized gradient approximation is essential to correctly recover both the equilibrium volume and magnetic moment.Comment: 18 pages and 4 figures, Latex-file, submitted to Phys.Rev.

Ferromagnetic semiconductors

The current status and prospects of research on ferromagnetism in semiconductors are reviewed. The question of the origin of ferromagnetism in europium chalcogenides, chromium spinels and, particularly, in diluted magnetic semiconductors is addressed. The nature of electronic states derived from 3d of magnetic impurities is discussed in some details. Results of a quantitative comparison between experimental and theoretical results, notably for Mn-based III-V and II-VI compounds, are presented. This comparison demonstrates that the current theory of the exchange interactions mediated by holes in the valence band describes correctly the values of Curie temperatures T_C magnetic anisotropy, domain structure, and magnetic circular dichroism. On this basis, chemical trends are examined and show to lead to the prediction of semiconductor systems with T_C that may exceed room temperature, an expectation that are being confirmed by recent findings. Results for materials containing magnetic ions other than Mn are also presented emphasizing that the double exchange involving hoping through d states may operate in those systems.Comment: 18 pages, 8 figures; special issue of Semicon. Sci. Technol. on semiconductor spintronic

Theory of spin-polarized bipolar transport in magnetic p-n junctions

The interplay between spin and charge transport in electrically and magnetically inhomogeneous semiconductor systems is investigated theoretically. In particular, the theory of spin-polarized bipolar transport in magnetic p-n junctions is formulated, generalizing the classic Shockley model. The theory assumes that in the depletion layer the nonequilibrium chemical potentials of spin up and spin down carriers are constant and carrier recombination and spin relaxation are inhibited. Under the general conditions of an applied bias and externally injected (source) spin, the model formulates analytically carrier and spin transport in magnetic p-n junctions at low bias. The evaluation of the carrier and spin densities at the depletion layer establishes the necessary boundary conditions for solving the diffusive transport equations in the bulk regions separately, thus greatly simplifying the problem. The carrier and spin density and current profiles in the bulk regions are calculated and the I-V characteristics of the junction are obtained. It is demonstrated that spin injection through the depletion layer of a magnetic p-n junction is not possible unless nonequilibrium spin accumulates in the bulk regions--either by external spin injection or by the application of a large bias. Implications of the theory for majority spin injection across the depletion layer, minority spin pumping and spin amplification, giant magnetoresistance, spin-voltaic effect, biasing electrode spin injection, and magnetic drift in the bulk regions are discussed in details, and illustrated using the example of a GaAs based magnetic p-n junction.Comment: 36 pages, 11 figures, 2 table

Semiconductor Spintronics

Spintronics refers commonly to phenomena in which the spin of electrons in a solid state environment plays the determining role. In a more narrow sense spintronics is an emerging research field of electronics: spintronics devices are based on a spin control of electronics, or on an electrical and optical control of spin or magnetism. This review presents selected themes of semiconductor spintronics, introducing important concepts in spin transport, spin injection, Silsbee-Johnson spin-charge coupling, and spindependent tunneling, as well as spin relaxation and spin dynamics. The most fundamental spin-dependent nteraction in nonmagnetic semiconductors is spin-orbit coupling. Depending on the crystal symmetries of the material, as well as on the structural properties of semiconductor based heterostructures, the spin-orbit coupling takes on different functional forms, giving a nice playground of effective spin-orbit Hamiltonians. The effective Hamiltonians for the most relevant classes of materials and heterostructures are derived here from realistic electronic band structure descriptions. Most semiconductor device systems are still theoretical concepts, waiting for experimental demonstrations. A review of selected proposed, and a few demonstrated devices is presented, with detailed description of two important classes: magnetic resonant tunnel structures and bipolar magnetic diodes and transistors. In most cases the presentation is of tutorial style, introducing the essential theoretical formalism at an accessible level, with case-study-like illustrations of actual experimental results, as well as with brief reviews of relevant recent achievements in the field.Comment: tutorial review; 342 pages, 132 figure