First-principles prediction of the magnetism of 3d transition-metal-doped Rocksalt MgO

Using first-principles band structure methods, we have systematically studied the electronic structures, magnetic stabilities, and half-metal properties of 3d transition-metal (TM) doped Rocksalt MgO compounds TMMg3O4 (TM = V, Cr, Mn, Fe, Co, and Ni). The calculations reveal that only CrMg3O4 has a ferromagnetic stability among the six compounds, which is explained by double-exchange mechanism. The magnetic stability is affected by the doping concentration of TM if the top valance band is composed of partially occupied t(2g) states. In addition, CrMg3O4 is a half-metallic ferromagnet. The origins of half-metallic and ferromagnetic properties are explored. The Curie temperature (T-c) of CrMg3O4 is 182 K. And it is hard for CrMg3O4 to deform due to the large bulk modulus and shear modulus, so it is a promising spintronic material. Our calculations provide the first available information on the magnetic properties of 3d TM-doped MgO.

Mechanical and chemical bonding properties of ground state BeH2

The crystal structure, mechanical properties and electronic structure of ground state BeH2 are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at equilibrium volume are well consistent with experimental results. Elastic constants, which well obey the mechanical stability criteria, are firstly theoretically acquired. The bulk modulus B, Shear modulus G, Young's modulus E, and Poisson's ratio upsilon are deduced from the elastic constants. The bonding nature in BeH2 is fully interpreted by combining characteristics in band structure, density of states, and charge distribution. The ionicity in the Be-H bond is mainly featured by charge transfer from Be 2s to H 1s atomic orbitals while its covalency is dominated by the hybridization of H 1s and Be 2p states. The Bader analysis of BeH2 and MgH2 are performed to describe the ionic/covalent character quantitatively and we find that about 1.61 (1.6) electrons transfer from each Be (Mg) atom to H atoms.

Electron tunneling through a planar single barrier in HgTe quantum wells with inverted band structures

We present a theoretical study on the electron tunneling through a single barrier created in a two-dimensional electron gas (2DEG) and quantum spin Hall (QSH) bar in a HgTe/CdTe quantum well with inverted band structures. For the 2DEG, the transmission shows the Fabry-Perot resonances for the interband tunneling process and is blocked when the incident energy lies in the bulk gap of the barrier region. For the QSH bar, the transmission gap is reduced to the edge gap caused by the finite size effect. Instead, transmission dips appear due to the interference between the edge states and the bound states originated from the bulk states. Such a Fano-like resonance leads to a sharp dip in the transmission which can be observed experimentally.

Band-tail shape and transport near the metal-insulator transition in Si-doped

In the present work, an infrared light-emitting diode is used to photodope molecular-beam-epitaxy-grown Si: Al0.3Ga0.7As, a well-known persistent photoconductor, to vary the effective electron concentration of samples in situ. Using this technique, we examine the transport properties of two samples containing different nominal doping concentrations of Si [1 x 10(19) cm(-3) for sample 1 (S1) and 9 x 10(17) cm(-3) for sample 2 (S2)] and vary the effective electron density between 10(14) and 10(18) cm(-3). The metal-insulator transition for S1 is found to occur at a critical carrier concentration of 5.7 x 10(16) cm(-3) at 350 mK. The mobilities in both samples are found to be limited by ionized impurity scattering in the temperature range probed, and are adequately described by the Brooks-Herring screening theory for higher carrier densities. The shape of the band tail of the density of states in Al0.3Ga0.7As is found electrically through transport measurements. It is determined to have a power-law dependence, with an exponent of -1.25 for S1 and -1.38 for S2.

Band alignment of InN/GaAs heterojunction determined by x-ray photoelectron spectroscopy

The valence band offset (VBO) of the InN/GaAs heterojunction is directly determined by x-ray photoelectron spectroscopy to be 0.94 +/- 0.23 eV. The conduction band offset is deduced from the known VBO value to be 1.66 +/- 0.23 eV, and a type-II band alignment forms at the InN/GaAs heterojunction. (C) 2008 American Institute of Physics.

The impact of imperfect symmetry on band edge modes of a two-dimensional photonic crystal with square lattice

A theoretical analysis has been performed by means of the plane-wave expansion method to examine the dispersion properties of photons at high symmetry points of an InP based two-dimensional photonic crystal with square lattice. The Q factors are compared qualitatively. The mechanism of surface-emitting is due to the photon manipulation by periodic dielectric materials in terms of Bragg diffraction. A surface-emitting photonic crystal resonator is designed based on the phenomenon of slow light. Photonic crystal slabs with different unit cells are utilized in the simulation. The results indicate that the change of the air holes can affect the polarization property of the modes. So we can find a way to improve the polarization by reducing the symmetry of the structure.

Valence band offset of MgO/4H-SiC heterojunction measured by x-ray photoelectron spectroscopy

The valence band offset (VBO) of MgO (111)/4H-SiC heterojunction has been directly measured by x-ray photoelectron spectroscopy. The VBO is determined to be 3.65 +/- 0.23 eV and the conduction band offset is deduced to be 0.92 +/- 0.23 eV, indicating that the heterojunction has a type- I band alignment. The accurate determination of the valence and conduction band offsets is important for the applications of MgO/SiC optoelectronic devices. (C) 2008 American Institute of Physics.

Comparative study of optical properties between quantum dot chains band quantum dots

A comparative study of the steady-state and transient optical properties was made between InGaAs/GaAs quantum do chains (QDCs) and quantum dots (QDs). It was found that the photoluminescence (PL) decay time of QDCs exhibited a strong photon energy dependence, while it was less sensitive in QDs. The PL decay time increased much faster with the excitation power in the QDCs than that in QDs. When the excitation power was large enough, the PL decay time tended to be saturated. In addition, it was also found that the PL rise time was much shorter in QDCs than in QDs. All these experimental results show that there is a strong carrier coupling along the chain direction in the QD chain structure. The polarization PL measurements further confirm the carrier transfer process along the chain direction.

Valence band offset of ZnO/4H-SiC heterojunction measured by x-ray photoelectron spectroscopy

The valence band offset (VBO) of the wurtzite ZnO/4H-SiC heterojunction is directly determined to be 1.61 +/- 0.23 eV by x-ray photoelectron spectroscopy. The conduction band offset is deduced to be 1.50 +/- 0.23 eV from the known VBO value, which indicates a type-II band alignment for this heterojunction. The experimental VBO value is confirmed and in good agreement with the calculated value based on the transitive property of heterojunctions between ZnO, SiC, and GaN. (C) 2008 American Institute of Physics.

Elasticity, band structure, and piezoelectricity of BexZn1-xO alloys

Lattice constants, elasticity, band structure and piezoelectricity of hexagonal wideband gap BexZn1-xO ternary alloys are calculatedusing firstprinciples methods. The alloys' lattice constants obey Vegard's law well. As Be concentration increases, the bulk modulus and Young's modulus of the alloys increase, whereas the piezoelectricity decreases. We predict that BexZn1-xO/GaN/substrate (x = 0.022) multilayer structure can be suitable for high-frequency surface acoustic wave device applications. Our calculated results are in good agreement with experimental data and other theoretical calculations. (c) 2008 Elsevier B.V. All rights reserved.

A ministop band in a single-defect photonic crystal waveguide based on silicon on insulator

This paper reports that a two-dimensional single-defect photonic crystal waveguide in the F-K direction with triangular lattice on a silicon-on-insulator substrate is fabricated by the combination of electron beam lithography and inductively coupled plasma etching. A ministop band (MSB) is observed by the measurement of transmission characteristics. It results from the coupling between the two modes with the same symmetry, which is analysed from the stimulated band diagram by the effective index and the two-dimensional plane wave expansion methods. The parameter working on the MSB is the ratio of the radius of air holes to the lattice constant, r/a. It is obtained that the critical r/a value determining the occurrence or disappearance of MSB is 0.36. When r/a is larger than or equal to 0.36, the MSB occurs. However, when r/a is smaller than 0.36, the MSB disappears.

Circular photogalvanic effect at inter-band excitation in InN

The circular photogalvanic effect (CPGE) is observed in InN at inter-band excitation. The function of the CPGE induced current on laser helicity is experimentally demonstrated and illustrated with the microscopic model. A spin-dependent current obtained in InN is one order larger than in the AlGaN/GaN heterostructures at inter-band excitation. The dependence of CPGE current amplitude on light power and incident angle can be well evaluated with phenomenological theory. This sizeable spin-dependent current not only provides an opportunity to realize spin polarized current at room temperature, but also can be utilized as a reliable tool of spin splitting investigation in semiconductors. (c) 2007 Published by Elsevier Ltd.

Elasticity, band-gap bowing, and polarization of AlxGa1-xN alloys

Elastic constants, the bulk modulus, Young's modulus, band-gap bowing coefficients, spontaneous and piezoelectric polarizations, and piezoelectric coefficients of hexagonal AlxGa1-xN ternary alloys are calculated using first-principles methods. The fully relaxed structures and the structures subjected to homogeneous biaxial and uniaxial tension are investigated. We show that the biaxial tension in the plane perpendicular to the c axis and the uniaxial tension along the c axis all reduce the bulk modulus, whereas they reduce and enhance Young's modulus, respectively. We find that the biaxial and uniaxial tension can enhance the bowing coefficients. We also find that the biaxial tension can enhance the total polarization, while the uniaxial tension will suppress the total polarization. (C) 2008 American Institute of Physics.

Valence band offset of MgO/InN heterojunction measured by x-ray photoelectron spectroscopy

MgO may be a promising gate dielectric and surface passivation film for InN based devices and the valence band offset of MgO/InN heterojunction has been measured by x-ray photoelectron spectroscopy. The valence band offset is determined to be 1.59 +/- 0.23 eV. Given the experimental band gap of 7.83 for the MgO, a type-I heterojunction with a conduction band offset of 5.54 +/- 0.23 eV is found. The accurate determination of the valence and conduction band offsets is important for use of MgO/InN electronic devices. (c) 2008 American Institute of Physics.