Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles

We investigated the structural, elastic, and electronic properties of the cubic perovskite-type BaHfO3 using a first-principles method based on the plane-wave basis set. Analysis of the band structure shows that perovskite-type BaHfO3 is a wide gap indirect semiconductor. The band-gap is predicted to be 3.94 eV within the screened exchange local density approximation (sX-LDA). The calculated equilibrium lattice constant of this compound is in good agreement with the available experimental and theoretical data reported in the literatures. The independent elastic constants (C-11, C-12, and C-44), bulk modules B and its pressure derivatives B', compressibility beta, shear modulus G, Young's modulus Y, Poisson's ratio nu, and Lame constants (mu, lambda) are obtained and analyzed in comparison with the available theoretical and experimental data for both the singlecrystalline and polycrystalline BaHfO3. The bonding-charge density calculation make it clear that the covalent bonds exist between the Hf and 0 atoms and the ionic bonds exist between the Ba atoms and HfO3 ionic groups in BaHfO3. (C) 2009 Elsevier B.V. All rights reserved.

Quantum Confinement and Electronic Properties of Rutile TiO2 Nanowires

The quantum confinement effect, electronic properties, and optical properties of TiO2 nanowires in rutile structure are investigated via first-principles calculations. We calculate the size- and shape-dependent band gap of the nanowires and fit the results with the function E-g = E-g(bulk) + beta/d(alpha). We find that the quantum confinement effect becomes significant for d < 25 angstrom, and a notable anisotropy exists that arises from the anisotropy of the effective masses. We also evaluate the imaginary part of the frequency-dependent dielectric function [epsilon(2)(omega)] within the electric-dipole approximation, for both the polarization parallel [epsilon(parallel to)(2)(omega)] and the perpendicular [epsilon 1/2(omega)] to the axial (c) direction. The band structure of the nanowires is calculated, with which the fine structure of epsilon(parallel to)(2)(omega) has been analyzed.

Design of shallow acceptors in ZnO: First-principles band-structure calculations

p-type doping is a great challenge for the full utilization of ZnO as short-wavelength optoelectronic material. Due to a large electronegative characteristic of oxygen, the ionization energy of acceptors in ZnO is usually too high. By analyzing the defect wave-function character, we propose several approaches to lower the acceptor ionization energy by codoping acceptors with donor or isovalent atoms. Using the first-principles band-structure method, we show that the acceptor transition energies of V-Zn-O-O can be reduced by introducing F-O next to V-Zn to reduce electronic potential, whereas the acceptor transition energy of N-O-nZn(Zn) (n=1-4) can be reduced if we replace Zn by isovalent Mg or Be to reduce the anion and cation kinetic p-d repulsion, as well as the electronic potential.

Fast growing mode of stimulated Raman scattering in a pure three-wave process

Stimulated Raman scattering (SRS) of a relativistic laser in plasmas is studied in the framework of the standard equation set of a three-wave process. As far as every wave involved in the process is concerned, its evolution has two aspects: time-dependent amplitude and time-dependent frequency. These two aspects affect each other. Strict analysis and numerical experiment on the full three-wave equation set reveal that a fast growing mode of the instability, which could reach a balance or saturation point during a period far shorter than an estimation based on conventional analysis, could take place in a standard three-wave process without coupling with a fourth wave. This fast growing mode is found to stem from the constraint set by the background density on the amplitude of the driven Langmuir wave. The effect of various parameters on the development of the SRS instability is studied by numerical calculation of the history of the instability in different cases. (c) 2007 American Institute of Physics.

Mg acceptor energy levels in AlxInyGa1-x-yN quaternary alloys: An approach to overcome the p-type doping bottleneck in nitrides

The Mg-Ga acceptor energy levels in GaN and random Al8In4Ga20N32 quaternary alloys are calculated using the first-principles band-structure method. We show that due to wave function localization, the MgGa acceptor energy level in the alloy is significantly lower than that of GaN, although the two materials have nearly identical band gaps. Our study demonstrates that forming AlxInyGa1-x-yN quaternary alloys can be a useful approach to lower acceptor ionization energy in the nitrides and thus provides an approach to overcome the p-type doping difficulty in the nitride system.

Application of plane wave method to the calculation of electronic states of nano-structures

The electronic states of nano-structures are studied in the framework of effective-mass envelope-function theory using the plane wave basis. The barrier width and the number of plane waves are proposed to be 2.5 times the effective Bohr radius and 15(n), respectively, for n-dimensional nano-structures (n = 1,2,3). Our proposals can be widely applied in the design of various nano-structure devices.

Bonding and correlation analysis of various SiCO isomers

The structural properties for various SiCO isomers in the singlet and triplet states have been investigated using CASSCF methods with a 6-311 +G* basis set and also using three DFT and MP2 with same basis set for those systems except for the linear singlet state. The detailed bonding character is discussed, and the state-state correlations and the isomerization mechanism are also determined. Results indicate that there are four different isomers for each spin state, and for all isomers, the triplet state is more stable than the corresponding singlet state. The most stable is the linear SiCO ((3)Sigma(-)) species and may be refer-red to the ground state. At the CASSCF-MP2(full)/6-311+G* level, the state-state energy separations of the other triplet states relative to the ground state are 43.2 (cyclic), 45.2 (linear SiOC), and 75.6 kcal/mol (linear CSiO), respectively, whereas the triplet-singlet state excitation energies for each configuration are 17.3 (linear SiCO), 2.2 (cyclic SiCO), 10.2 (linear SiOC), and 18.5 kcal/mol (linear CSiO), respectively. SiCo ((3)Sigma(-)) may be classified as silene (carbonylsilene), and its COdelta- moiety possesses CO- property. The dissociation energy of the ground state is 42.5 kcal/mol at the CASSCF-MP2(full)/6-311+G* level and falls within a range of 36.5-41.5 kcal/mol at DFT level, and of 23.7-28.9 kcal/mol at the wave function-correlated level, whereas the vertical IP is 188.8 kcal/mol at the CASSCF-MP2(full)/6-311+G* level and is very close to the first IP of Si atom. Three linear isomers (SiCO, SiOC, and CSiO) have similar structural bonding character. SiOC may be referred to the iso-carbonyl Si instead of the aether compound, whereas the CSiO isomer may be considered as the combination of C (the analogue of Si) with SiO (the analogue of CO). The bonding is weak for all linear species, and the corresponding potential energy surfaces are flat, and thus these linear molecules are facile. Another important isomer is of cyclic structure, it may be considered as the combination of CO with Si by the side pi bond. This structure has the smallest triplet state-singlet state excitation energy (similar to2.2 kcal/mol); the C-O bonds are longer, and the corresponding vibrational frequencies are significantly smaller than those of the other linear species. This cyclic species is not classified as an epoxy compound. State-state correlation analysis and the isomerization pathway searches have indicated that there are no direct correlations among three linear structures for each spin state, but they may interchange by experiencing two transition states and one cyclic intermediate. The easiest pathway is to break the Si-O bond to go to the linear SiCO, but its inverse process is very difficult. The most difficult process is to break the C-O bond and to go to the linear CSiO.

First Principles Investigation on the Ultra-Incompressible and Hard TaN

The structural, electronic, and mechanical properties of TaN were investigated by use of the density functional theory (DFT). Eight structures were considered, i.e.. hexagonal WC TaN, NiAs, wurtzite, and CoSn structures. cubic NaCl. zinc-blende and CsCl structures. The results indicate that TaN in TaN-type structure is the most stable at ambient conditions among the considered structures. Above 5 GPa, TaN in WC-type structure becomes energetically the most stable phase. They are also stable both thermodynamically and mechanically. TaN in WC-type has the largest shear Modulus 243 GPa and large bulk modulus 337 GPa among the considered structures. The Volume compressibility is slightly larger than diamond, but smaller than c-BN at pressures from 0 to 100 GPa. The compressibility along the c axis is smaller than the linear compressibility of both diamond and c-BN.

Comparison of quantum chemistry calculation methods of nucleic acid base-quartets

Nine base-quartets were calculated by six semi-empirical methods and ab initio Hartree-Fork method using STO-3G basis set. The results showed that PM3 method can be use to calculate base quartets, the results of PM3 calculations are close to the ab initio

Electronic states of InAs/GaAs tyre-shape quantum ring

In the framework of the effective mass theory, this paper calculates the electron energy levels of an InAs/GaAs tyre-shape quantum ring (TSQR) by using the plane wave basis. The results show that the electron energy levels are sensitively dependent on the TSQR's section thickness d, and insensitively dependent on TSQR's section inner radius R-1 and TSQR's inner radius R-2. The model and results provide useful information for the design and fabrication of InAs/GaAs TSQRs.

Binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped quantum dot: Quantum confinement and Stark effects

We calculate the binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped quantum dot (QD) in the framework of effective-mass envelope-function theory using the plane wave basis. The variation of the binding energy with edge length, position of the impurity, and external electric field is studied in detail. A finite potential model is adopted in our calculations. Compared with the infinite potential model [C. I. Mendoza , Phys. Rev. B 71, 075330 (2005)], the following results are found: (1) if the impurity is located in the interior of the QD, our results give a smaller binding energy than the infinite potential model; (2) the binding energies are more sensitively dependent on the applied electric field in the finite potential model; (3) the infinite potential model cannot give correct results for a small QD edge length for any location of the impurity in the QD; (4) some degeneracy is lifted when the dot is no longer cubic. (C) 2007 American Institute of Physics.

InxGa1-xAs/AlyGa1-yAs/AlzGa1-zAs asymmetric step quantum-well middle wavelength infrared detectors

InxGa1-xAs/AlyGa1-yAs/AlzGa1-zAs asymmetric step quantum-well middle wavelength (3-5 mum) infrared detectors are fabricated. The components display photovoltaic-type photocurrent response as well as the bias-controlled modulation of the peak wavelength of the main response, which is ascribed to the Stark shifts of the intersubband transitions from the local ground states to the extended first excited states in the quantum wells, at the 3-5.3 mum infrared atmospheric transmission window. The blackbody detectivity (D-bb*) of the detectors reaches to about 1.0x10(10) cm Hz(1/2)/W at 77 K under bias of +/-7 V. By expanding the electron wave function in terms of normalized plane wave basis within the framework of the effective-mass envelope-function theory, the linear Stark effects of the intersubband transitions between the ground and first excited states in the asymmetric step well are calculated. The obtained results agree well with the corresponding experimental measurements. (C) 2001 American Institute of Physics.

Ground state energy of He isoelectronic sequence treated variationally via Hylleraas-like wavefunction

In this study, the energy for the ground state of helium and a few helium-like ions (Z=1-6) is computed variationally by using a Hylleraas-like wavefunction. A four-parameters wavefunction, satisfying boundary conditions for coalescence points, is combined with a Hylleraas-like basis set which explicitly incorporates r12 interelectronic distance. The main contribution of this work is the introduction of modified correlation terms leading to the definition of integral transforms which provide the calculation of expectation value of energy to be done analytically over single-particle coordinates instead of Hylleraas coordinates.

Analytical potential energy function and spectroscopic parameters for the ground and excited states of NaH

set of energies at different internuclear distances for the ground electronic state and two excited electronic states of NaH molecule have been calculated using valence internally contracted multireference configuration interaction(MRCI) including Davidson correction and three basis sets. Then, a potential energy curve (PEC) for each state was determined by extrapolating MRCI energies to the complete basis sets limit. Based on the PECs, accurate vibrational energy levels and rotational constants were determined. The computational PECs are were fitted to analytical potential energy functions using the Murrell-Sorbie potential function. Then, accurate spectroscopic parameters were calculated. Compared with experimental results, values obtained with the basis set extrapolation yield a potential energy curve that gives accurate vibrational energy levels, rotational constants and spectroscopic parameters for the NaH molecule. (C) 2004 Elsevier B.V. All rights reserved.