Magnetic coupling properties of mn-doped ZnO nanowires: First-principles calculations

Based on the density functional theory, we study the magnetic coupling properties of Mn-doped ZnO nanowires. For the nanowires with passivated surfaces, the antiferromagnetic state is found and the Mn atoms have a clustering tendency. When the distance between two Mn atoms is large, the system energetically favors the paramagnetic or spin-glass state. For the nanowires with unpassivated surfaces, the ferromagnetic (FM) coupling states appear between the two nearest Mn atoms, and the zinc vacancies can further stabilize the FM states between them. The electrons with enough concentration possibly mediate the FM coupling due to the negative exchange splitting of conduction band minimum induced by the s-d coupling, which could be useful in nanomaterial design for spintronics. (C) 2008 American Institute of Physics.

First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2

We study the electronic structures and magnetic properties of the anatase TiO2 doped with 3d transition metals (V, Cr, Mn, Fe, Co, Ni), using first-principles total energy calculations based on density functional theory (DFT). Using a molecular-orbital bonding model, the electronic structures of the doped anatase TiO2 are well understood. A band coupling model based on d-d level repulsions between the dopant ions is proposed to understand the chemical trend of the magnetic ordering. Ferromagnetism is found to be stabilized in the V-, Cr-, and Co-doped samples if there are no other carrier native defects or dopants. The ferromagnetism in the Cr- and Co-doped samples may be weakened by the donor defects. In the Mn-, and Fe-doped samples, the ferromagnetism can be enhanced by the acceptor and donor defects, respectively.

Electronic structure of a hydrogenic acceptor impurity in semiconductor nano-structures

The electronic structure and binding energy of a hydrogenic acceptor impurity in 2, 1, and 0-dimensional semiconductor nano-structures (i.e. quantum well (QW), quantum well wire (QWW), and quantum dot (QD)) are studied in the framework of effective-mass envelope-function theory. The results show that (1) the energy levels monotonically decrease as the quantum confinement sizes increase; (2) the impurity energy levels decrease more slowly for QWWs and QDs as their sizes increase than for QWs; (3) the changes of the acceptor binding energies are very complex as the quantum confinement size increases; (4) the binding energies monotonically decrease as the acceptor moves away from the nano-structures' center; (5) as the symmetry decreases, the degeneracy is lifted, and the first binding energy level in the QD splits into two branches. Our calculated results are useful for the application of semiconductor nano-structures in electronic and photoelectric devices.

Spin-orbit splitting of a hydrogenic donor impurity in GaAs/GaAlAs quantum wells

The electronic states of a hydrogenic donor impurity in GaAs/GaAlAs quantum wells are investigated theoretically in the framework of effective-mass envelope function theory, including the effect of Rashba spin-orbit coupling. The splits of electron energy levels are calculated. The results show that (1) the split energy of the excited state is larger than that of the ground state; (2) the split energy peak appears as the GaAs well width increases from zero; and (3) the maximum split energy reaches about 1.6 meV. Our results are useful for the application of Rashba spin-orbit coupling to photoelectric devices. (c) 2008 American Institute of Physics.

First principle study of Mg, Si and Mn co-doped GaN

Calculations of electronic structures and optical properties of Mg (or Si) and Mn co-doped GaN were carried out by means of first-principle plane-wave pesudopotential (PWP) based on density functional theory - The spin polarized impurity bands of deep energy levels were found for both systems. They are half metallic and suitable for spin injectors. Compared with GaN Mn, GaN Mn-Mg exhibits a significant increase in T-C 1 while the 1.3 eV absorption peak in GaN Mn disappears due to addition of Mg. In addition, a strong absorption peak due to T-4(1) (F) -> T-4(2) (F) transition of Mn4+ were observed near 1.1 eV. Nevertheless, GaN Mn-Si failed to show increase of T-C, and the absorption peak was not observed at the low energy side.

Strain relaxation and band-gap tunability in ternary InxGa1-xN nanowires

The alloy formation enthalpy and band structure of InGaN nanowires were studied by a combined approach of the valence-force field model, Monte Carlo simulation, and density-functional theory (DFT). For both random and ground-state structures of the coherent InGaN alloy, the nanowire configuration was found to be more favorable for the strain relaxation than the bulk alloy. We proposed an analytical formula for computing the band gap of any InGaN nanowires based on the results from the screened exchange hybrid DFT calculations, which in turn reveals a better band-gap tunability in ternary InGaN nanowires than the bulk alloy.

Nitrogen defects and ferromagnetism in Cr-doped dilute magnetic semiconductor AlN from first principles

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). We investigate the structural and electronic properties of V-N, single Cr atom, Cr-Cr atom pairs, Cr-V-N pairs, and so on. In each case, the most stable structure is obtained by comparing different atomic configurations optimized in terms of the total energy and the force on every atom, and then it is used to calculate the defect formation energy and study the electronic structures. Our total-energy calculations show that the nearest substitutional Cr-Cr pair with the two spins in parallel is the most favorable and the nearest Cr-V-N pair makes a stable complex. Our formation energies indicate that V-N regions can be formed spontaneously under N-poor condition because the minimal V-N formation energy equals -0.23 eV or Cr-doped regions with high enough concentrations can be formed under N-rich condition because the Cr formation energy equals 0.04 eV, and hence real Cr-doped AlN samples are formed by forming some Cr-doped regions and separated V-N regions and through subsequent atomic relaxation during annealing. Both of the single Cr atom and the N vacancy create filled electronic states in the semiconductor gap of AlN. N vacancies enhance the ferromagnetism by adding mu(B) to the Cr moment each but reduce the ferromagnetic exchange constants between the spins in the nearest Cr-Cr pairs. These 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 elucidate the mechanism for the ferromagnetism and to explore high-performance Cr-doped AlN diluted magnetic semiconductors.

Linear Rashba Model of a Hydrogenic Donor Impurity in GaAs/GaAlAs Quantum Wells

The Rashba spin-orbit splitting of a hydrogenic donor impurity in GaAs/GaAlAs quantum wells is investigated theoretically in the framework of effective-mass envelope function theory. The Rashba effect near the interface between GaAs and GaAlAs is assumed to be a linear relation with the distance from the quantum well side. We find that the splitting energy of the excited state is larger and less dependent on the position of the impurity than that of the ground state. Our results are useful for the application of Rashba spin-orbit coupling to photoelectric devices.

Stone-Wales defects created by low energy recoils in single-walled silicon carbide nanotubes

The defect creation at low energy events was studied using density functional theory molecular dynamics simulations in silicon carbide nanotubes, and the displacement threshold energies determined exhibit a dependence on sizes, which decrease with decreasing diameter of the nanotubes. The Stone-Wales (SW) defect, which is a common defect configurations induced through irradiation in nanotubes, has also been investigated, and the formation energies of the SW defects increase with increasing diameter of the nanotubes. The mean threshold energies were found to be 23 and 18 eV for Si and C in armchair (5,5) nanotubes. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3238307]

Binding Energy and Spin-Orbit Splitting of a Hydrogenic Donor Impurity in AlGaN/GaN Triangle-Shaped Potential Quantum Well

In the framework of effective-mass envelope function theory, including the effect of Rashba spin-orbit coupling, the binding energy E-b and spin-orbit split energy Gamma of the ground state of a hydrogenic donor impurity in AlGaN/GaN triangle-shaped potential heterointerface are calculated. We find that with the electric field of the heterojunction increasing, (1) the effective width of quantum well (W) over bar decreases and (2) the binding energy increases monotonously, and in the mean time, (3) the spin-orbit split energy Gamma decreases drastically. (4) The maximum of Gamma is 1.22 meV when the electric field of heterointerface is 1 MV/cm.

Effects of shape and magnetic field on the optical properties of wurtzite quantum rods

The optical properties of quantum rods in the absence and presence of the magnetic field are studied in the framework of effective-mass envelope function theory. The two-dimensional (2D) and 1D transition dipoles of wurtzite quantum rods are investigated. It is found that the transition dipoles change from 2D to 1D as the aspect ratio of the ellipsoid increases, in agreement with the experimental results. The linear polarization factors of optical transitions of quantum rods with critical aspect ratio are zero at every orientation of the wave propagation. So quantum rods with critical aspect ratio have isotropic transition dipoles. Due to the 2D or 1D transition dipoles, the linear polarization factors of optical transitions of quantum rods change from negative or positive values to zero as the orientation of the wave propagation changes from the x axis of the crystal structure to the z axis, in agreement with the experimental results. Under magnetic field applied along the z axis of the crystal structure, the negative linear polarization factors in the 2D transition dipole case decrease as the magnetic field increases, while under magnetic field applied along the x axis, the negative linear polarization factors increase as the magnetic field increases. The antisymmetric Hamiltonian is very important to these effects of the magnetic field. It is found that quantum rods with a given radius at a given temperature have dark excitons in a range of aspect ratio. The dimensions along the x, y axes of the crystal structure play opposite roles to the dimension along the z axis on the dark exciton phenomenon. Dark excitons become bright under appropriate magnetic field.

Intersubband optical absorption in quantum dots-in-a-well heterostructures

The theoretical analysis of intersubband optical transitions for InAs/ InGaAs quantum dots-in-a-well ( DWELL ) detectors are performed in the framework of effective-mass envelope- function theory. In contrast to InAs/ GaAs quantum dot (QD) structures, the calculated band structure of DWELL quantitatively confirms that an additional InGaAs quantum well effectively lowers the ground state of InAs QDs relative to the conduction-band edge of GaAs and enhances the confinement of electrons. By changing the doping level, the dominant optical transition can occur either between the bound states in the dots or from the ground state in the dots to bound states in the well, which corresponds to the far-infrared and long-wave infrared (LWIR ) peaks in the absorption spectra, respectively. Our calculated results also show that it is convenient to tailor the operating wavelength in the LWIR atmospheric window ( 8 - 12 mu m ) by adjusting the thickness of the InGaAs layer while keeping the size of the quantum dots fixed. Theoretical predictions agree well with the available experimental data. (c) 2005 American Institute of Physics.

Asymmetric quantum-confined Stark effects of hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots

Quantum-confined Stark effects in GaAs/AlxGa1-xAs self-assembled quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated in the presence of an electric field in different directions. In our calculation, the effect of finite offset, valence-band mixing, the effects due to the different effective masses of electrons and holes in different regions, and the real quantum dot structures are all taken into account. The results show that the electron and hole energy levels and the optical transition energies can cause blueshifts when the electric field is applied along the opposite to the growth direction. Our calculated results are useful for the application of hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots to photoelectric devices. (c) 2005 American Institute of Physics.

Electronic structures of N quantum dot molecule

The electronic structures of N quantum dot molecules (QDMs) are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels are calculated. In the calculations, the effects of finite offset and valence-band mixing are taken into account. The theoretical method can be used to calculate the electronic structures of any QDM. The results show that (1) electronic energy levels decrease monotonically and the energy difference between the N QDMs decreases as the quantum dot (QD) radius increases; (2) the electron energy level is lower and quantum confinement is smaller for the larger N QDM; (3) the hole ground state energy level is lower for the one dot QDM than N (greater 1) QDMs if the QD radius is larger than about 5 nm due to the valence-band mixing. The results are useful for the application of the N QDM to photoelectric devices.

Electronic states of a hydrogenic donor impurity in semiconductor nano-structures

We propose a method for uniformly calculating the electronic states of a hydrogenic donor impurity in low-dimensional semiconductor nano-structures in the framework of effective-mass envelope-function theory, and we study the electronic structures of this systems. Compared to previous methods, our method has the following merits: (a) It can be widely applied in the calculation of the electronic states of hydrogenic donor impurities in nano-structures of various shapes; (b) It can easily be extended to study the effects of external fields and other complex cases; (c) The excited states are more easily calculated than with the variational method; (d) It is convenient to calculate the change of the electronic states with the position of a hydrogenic donor impurity in nano-structures; (e) The binding energy can be calculated explicitly. (c) 2007 Elsevier B.V. All rights reserved.