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Register a new userNitrogen defects and ferromagnetism of Cr-doped AlN diluted magnetic semiconductor from first principles
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High Curie temperature of 900 K has been reported in Cr-doped AlN diluted magnetic semiconductors prepared by various methods, which is exciting for spintronic applications. It is believed that N defects play important roles in achieving the high temperature ferromagnetism in good samples. Motivated by these experimental advances, we use a full-potential density-functional-theory method and supercell approach to investigate N defects and their effects on ferromagnetism of (Al,Cr)N with N vacancies (V_N). Calculated results are in agreement with experimental observations and facts of real Cr-doped AlN samples and their synthesis. Our first-principles results are useful to elucidating the mechanism for the ferromagnetism and exploring high-performance Cr-doped AlN diluted magnetic semiconductors.
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Using the ab initio FLAPW-GGA method we examine the electronic and magnetic properties of nitrogen-doped non-magnetic sesquioxide La2O3 emphasizing the role of doping sites in the occurrence of d0-magnetism. We predict the magnetization of La2O3 induced by nitrogen impurity in both octahedral and tetrahedral sites of the oxygen sublattice. The most interesting results are that (i) the total magnetic moments (about 1 {mu}B per supercells) are independent of the doping site, whereas (ii) the electronic spectra of these systems differ drastically: La2O3:N with six-fold coordinated nitrogen behaves as a narrow-band-gap magnetic semiconductor, whereas with four-fold coordinated nitrogen is predicted to be a magnetic half-metal. This effect is explained taking into account the differences in N-2pz versus N-2px,y orbital splitting for various doping sites. Thus, the type of the doping site is one of the essential factors for designing of new d0-magnetic materials with promising properties.
We report the observation of ferromagnetism at over 900K in Cr-GaN and Cr-AlN thin films. The saturation magnetization moments in our best films of Cr-GaN and Cr-AlN at low temperatures are 0.42 and 0.6 u_B/Cr atom, respectively, indicating that 14% and 20%, of the Cr atoms, respectively, are magnetically active. While Cr-AlN is highly resistive, Cr-GaN exhibits thermally activated conduction that follows the exponential law expected for variable range hopping between localized states. Hall measurements on a Cr-GaN sample indicate a mobility of 0.06 cm^2/V.s, which falls in the range characteristic of hopping conduction, and a free carrier density (1.4E20/cm^3), which is similar in magnitude to the measured magnetically-active Cr concentration (4.9E19/cm^3). A large negative magnetoresistance is attributed to scattering from loose spins associated with non-ferromagnetic impurities. The results indicate that ferromagnetism in Cr-GaN and Cr-AlN can be attributed to the double exchange mechanism as a result of hopping between near-midgap substitutional Cr impurity bands.
Here we present a study of magnetism in CTO anatase films grown by pulsed laser deposition under a variety of oxygen partial pressures and deposition rates. Energy-dispersive spectrometry and transition electron microscopy analyses indicate that a high deposition rate leads to a homogeneous microstructure, while very low rate or postannealing results in cobalt clustering. Depth resolved low-energy muon spin rotation experiments show that films grown at a low oxygen partial pressure ($approx 10^{-6}$ torr) with a uniform structure are fully magnetic, indicating intrinsic ferromagnetism. First principles calculations identify the beneficial role of low oxygen partial pressure in the realization of uniform carrier-mediated ferromagnetism. This work demonstrates that Co:TiO$_2$ is an intrinsic diluted magnetic semiconductor.
The magnetic state of Nitrogen-doped MgO, with N substituting O at concentrations between 1% and the concentrated limit, is calculated with density-functional methods. The N atoms are found to be magnetic with a moment of 1 Bohr magneton per Nitrogen atom and to interact ferromagnetically via the double exchange mechanism. The long-range magnetic order is established above a finite concentration of about 1.5% when the percolation threshold is reached. The Curie temperature increases linearly with the concentration, and is found to be about 30 K for 10% concentration. Besides the substitution of single Nitrogen atoms, also interstitial Nitrogen atoms, clusters of Nitrogen atoms and their structural relaxation on the magnetism are discussed. Possible scenarios of engineering a higher Curie temperature are analyzed, with the conclusion that an increase of the Curie temperature is difficult to achieve, requiring a particular attention to the choice of chemistry.
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