First-principles study on rutile TiO2 quantum dots

The electronic structure of rutile TiO2 quantum dots (QDs) are investigated via the first-principles band structure method. We first propose a model to passivate the rutile TiO2 surfaces for the local density approximation calculations. In this model pseudohydrogen atoms are used to passivate the surface dangling bonds, which remove the localized in-cap surface states in the TiO2 QDs. As the size of the QD decreases, the band gap evolves as E-g(dot) = E-g(bulk) + 73.70/d(1.93), where E-g(dot) and d are the band gap and diameter of the QD, and E-g(bulk) is the band gap of the bulk rutile TiO2. The valence band maximum and the conduction band minimum states of the QDs are distributed mostly in the interior of the QDs, and they well inherit the atomic characteristics of those states of the bulk rutile TiO2.

First-principles study of defects in CuGaO2

Using the first-principles methods, we study the electronic structure, intrinsic and extrinsic defects doping in transparent conducting oxides CuGaO2. Intrinsic defects, acceptor-type and donor-type extrinsic defects in their relevant charge state are considered. The calculation result show that copper vacancy and oxygen interstitial are the relevant defects in CuGaO2. In addition, copper vacancy is the most efficient acceptor. Substituting Be for Ga is the prominent acceptor, and substituting Ca for Cu is the prominent donors in CuGaO2. Our calculation results are expected to be a guide for preparing n-type and p-type materials in CuGaO2.

First-principles study of transition metal impurities in Si

By using ab initio electronic structure calculations within density functional theory, we study the structural, electronic, and magnetic properties of Si doped with a transition metal impurity. We consider the transition metals of the 3d series V, Cr, Mn, Fe, Co, and Ni. To get insight into the level filling mechanism and the magnetization saturation, we first investigate the transition metal-Si alloys in the zinc-blende structure. Next, we investigate the doping of bulk Si with a transition metal atom, in which it occupies the substitutional site, the interstitial site with tetrahedral symmetry, and the interstitial site with hexagonal symmetry. It is found that all of these transition metal impurities prefer an interstitial position in Si. Furthermore, we show that it is possible to interpret the electronic and magnetic properties by using a simple level filling picture and a comparison is made to Ge doped with the same transition metal atoms. In order to get insight into the effect of a strained environment, we calculate the formation energy as a function of an applied homogeneous pressure and we show that an applied pressure can stabilize the substitutional position of transition metal impurities in Si. Finally, the energies of the ferromagnetic states are compared to those of the antiferromagnetic states. It is shown that the interstitial site of the Mn dopant helps us to stabilize the nearest neighbor substitutional site to realize the ferromagnetic state. For doping of Si with Cr, a ferrimagnetic behavior is predicted.

Controllable electron g-factors in HgMnTe quantum spheres

The electronic structure and Lande electron g-factors of manganese-doped HgTe quantum spheres are investigated, in the framework of the eight-band effective-mass model and the mean-field approximation. It is found that the electronic structure evolves continuously from the zero-gap configuration to an open-gap configuration with decreasing radius. The size dependence of electron g-factors is calculated with different Mn-doped effective concentration, magnetic field, and temperature values, respectively. It is found that the variations of electron g-factors are quite different for small and large quantum spheres, due to the strong exchange-induced interaction and spin-orbit coupling in the narrow-gap DMS nanocrystals. The electron g-factors are zero at a critical point of spherical radius R-c; however, by modulating the nanocrystal size their absolute values can be turned to be even 400 times larger than those in undoped cases. Copyright (c) EPLA, 2008.

Highly anisotropic and electric field tunable Zeeman splittings in Mn-doped CdS nanowires

The electronic structure, Zeeman splitting, and g factor of Mn-doped CdS nanowires are studied using the k center dot p method and the mean field model. It is found that the Zeeman splittings of the hole ground states can be highly anisotropic, and so can their g factors. The hole ground states vary a lot with the radius. For thin wire, g(z) (g factor when B is along the z direction or the wire direction) is a little smaller than g(x). For thick wire, g(z) is mcuh larger than g(x) at small magnetic field, and the anisotropic factor g(z)/g(x) decreases as B increases. A small transverse electric field can change the Zeeman splitting dramatically, so tune the g(x) from nearly 0 to 70, in thick wire. The anisotropic factor decreases rapidly as the electric field increases. On the other hand, the Zeeman splittings of the electron ground states are always isotropic.

Intrinsic spin hall effect induced by quantum phase transition in HgCdTe quantum wells

The spin Hall effect can be induced by both extrinsic impurity scattering and intrinsic spin-orbit coupling in the electronic structure. The HgTe/CdTe quantum well has a quantum phase transition where the electronic structure changes from normal to inverted. We show that the intrinsic spin Hall effect of the conduction band vanishes on the normal side, while it is finite on the inverted side. By tuning the Cd content, the well width, or the bias electric field across the quantum well, the intrinsic spin Hall effect can be switched on or off and tuned into resonance under experimentally accessible conditions.

Magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO: First-principles calculations

The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic coupling between Gd or Nd ions in the nearest neighbor sites is ferromagnetic. The stability of the ferromagnetic coupling between Gd ions can be enhanced by appropriate electron doping into ZnO Gd system and the room-temperature ferromagnetism can be achieved. However, for ZnO Nd system, the ferromagnetism between Nd ions can be enhanced by appropriate holes doping into the sample. The room-temperature ferromagnetism can also be achieved in the n-conducting ZnO Nd sample. Our calculated results are in good agreement with the conclusions of the recent experiments. The effect of native defects (V-Zn, V-O) on the ferromagnetism is also discussed. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3176490]

Possible origin of ferromagnetism in undoped anatase TiO2

Using first-principles electronic structure calculations we find that the titanium vacancy and divacancy may be responsible for the unexpected ferromagnetism in undoped anatase TiO2. An isolated titanium vacancy produces a magnetic moment of 3.5 mu(B), and an isolated titanium divacancy produces a magnetic moment of 2.0 mu(B). The origin of the collective magnetic moments is the holes introduced by the titanium vacancy or divacancy in the narrow nonbonding oxygen 2p(pi) band. At the center of the divacancy, an O-2 dimer forms during the relaxation, which lowers the total energy of the system and leads to the decrease in the total magnetic moment due to a hole compensation mechanism. For both the two native defects, the ferromagnetic state is more stable than the antiferromagnetic state.

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.

Quantum mechanical simulation of nanosized metal-oxide-semiconductor field-effect transistor using empirical pseudopotentials: A comparison for charge density occupation methods

The atomistic pseudopotential quantum mechanical calculations are used to study the transport in million atom nanosized metal-oxide-semiconductor field-effect transistors. In the charge self-consistent calculation, the quantum mechanical eigenstates of closed systems instead of scattering states of open systems are calculated. The question of how to use these eigenstates to simulate a nonequilibrium system, and how to calculate the electric currents, is addressed. Two methods to occupy the electron eigenstates to yield the charge density in a nonequilibrium condition are tested and compared. One is a partition method and another is a quasi-Fermi level method. Two methods are also used to evaluate the current: one uses the ballistic and tunneling current approximation, another uses the drift-diffusion method. (C) 2009 American Institute of Physics. [doi:10.1063/1.3248262]

Electron and hole states in diluted magnetic semiconductor quantum dots

The electronic structure of a diluted magnetic semiconductor (DMS) quantum dot (QD) is studied within the framework of the effective-mass theory. We find that the energies of the electron with different spin orientation exhibit different behavior as a function of magnetic field at small magnetic fields. The energies of the hole decreases rapidly at low magnetic fields and saturate at higher magnetic field due to the sp-d exchange interaction between the carriers and the magnetic ions. The mixing effect of the hole states in the DMS QD can be tuned by changing the external magnetic field. An interesting crossing behavior of the hole ground state between the heavy-hole state and the light-hole state is found with variation of the QD radius. The strength of the interband optical transition for different circular polarization exhibts quite different behavior with increasing magnetic field and QD radius.

Structural, magnetic properties and photoemission study of Ni-doped ZnO

Nickel-doped ZnO (Zn1-xNixO) have been produced using rf magnetron sputtering. X-ray diffraction measurements revealed that nickel atoms were successfully incorporated into ZnO host matrix without forming any detectable secondary phase. Ni 2p core-level photoemission spectroscopy confirmed this result and suggested Ni hits it chemical valence of 2 +. According to the . We studied the electronic magnetization measurements, no ferromagnetic but paramagnetic behavior was found for Zn0.86Ni0.14O. We studied the electronic structure of Zn0.86Ni0.14O by valence-band photoemission spectroscopy. The spectra demonstrate a structure at similar to 2 eV below the Fermi energy E-F, which is of Ni 3d origin. No emission was found at E-A, suggesting the insulating nature of the film. (c) 2005 Elsevier Ltd. All rights reserved.

Photoluminescence pressure coefficients of InAs/GaAs quantum dots

We have investigated the ground exciton energy pressure coefficients of self-assembled InAs/GaAs quantum dots by calculating 21 systems with different quantum dot shape, size, and alloying profile using the atomistic empirical pseudopotential method. Our results confirm the experimentally observed significant reductions of the exciton energy pressure coefficients from the bulk values. We show that the nonlinear pressure coefficients of the bulk InAs and GaAs are responsible for these reductions, and the percentage of the electron wave function on top of GaAs atoms is responsible for the variation of this reduction. We also find a pressure coefficient versus exciton energy relationship which agrees quantitatively with the experimental results. We find linear relationships which can be used to get the information of the electron wave functions from exciton energy pressure coefficient measurements.

Pressure behavior of the alloy band edge and nitrogen-related centers in GaAs0.999N0.001

The photoluminescence of a GaAsN alloy with 0.1% nitrogen has been studied under pressures up to 8.5 GPa at 33, 70, and 130 K. At ambient pressure, emissions from both the GaAsN alloy conduction band edge and discrete nitrogen-related bound states are observed. Under applied pressure, these two types of emissions shift with rather different pressure coefficients: about 40 meV/GPa for the nitrogen-related features, and about 80 meV/GPa for the alloy band-edge emission. Beyond 1 GPa, these discrete nitrogen-related peaks broaden and evolve into a broad band. Three new photoluminescence bands emerge on the high-energy side of the broad band, when the pressure is above 2.5, 4.5, and 5.25 GPa, respectively, at 33 K. In view of their relative energy positions and pressure behavior, we have attributed these new emissions to the nitrogen-pair states NN3 and NN4, and the isolated nitrogen state N-x. In addition, we have attributed the high-energy component of the broad band formed above 1 GPa to resonant or near-resonant NN1 and NN2, and its main body to deeper cluster centers involving more than two nitrogen atoms. This study reveals the persistence of all the paired and isolated nitrogen-related impurity states, previously observed only in the dilute doping limit, into a rather high doping level. Additionally, we find that the responses of different N-related states to varying N-doping levels differ significantly and in a nontrivial manner.

Anisotropic Zeeman splitting and Stark shift of In1-yMnyAs1-xNx oblate quantum dots

The electronic structure, Zeeman splitting, and Stark shift of In1-yMnyAs1-xNx oblate quantum dots are studied using the ten-band k center dot p model including the sp-d exchange interaction between the carriers and the magnetic ion. The Zeeman splitting of the electron ground states is almost isotropic. The Zeeman splitting of the hole ground states is highly anisotropic, with an anisotropy factor of 918 at B=0.1 T. The Zeeman splittings of some of the electron and hole excited states are also highly anisotropic. It is because of the spin-orbit coupling which couples the spin states with the anisotropic space-wave functions due to the anisotropic shape. It is found that when the magnetic quantum number of total orbital angular momentum is nearly zero, the spin states couple with the space-wave functions very little, and the Zeeman splitting is isotropic. Conversely, if the magnetic quantum number of total orbital angular momentum is not zero, the space-wave functions in the degenerate states are different, and the Zeeman splitting is highly anisotropic. The electron and hole Stark shifts of oblate quantum dots are also highly anisotropic. The decrease of band gap with increasing nitrogen composition is much more obvious in the smaller radius case because the lowest conduction level is increased by the quantum confinement effect and is closer to the nitrogen level. (C) 2007 American Institute of Physics.