Anisotropic characteristics of a-plane GaN films grown on γ-LiAlO2 (3 0 2) substrates by MOCVD

Single crystalline wurtzite a-plane GaN films were deposited on (3 0 2) LiAlO₂ (LAO) substrates by metal organic chemical vapor deposition (MOCVD). The high resolution X-ray diffraction (HRXRD) results and selected area electron diffraction (SAED) patterns in cross section indicated that the crystallographic orientation between LAO and wurtzite GaN was: [3 0 2]_LAO parallel to , parallel to and [0 1 0]_LAO parallel to [0 0 0 1]_GaN, the mismatches were −4.43%, −2.86% and −0.31%, respectively. When the incident beam parallel (or perpendicular) to the [0 0 0 1] direction of GaN, the FWHM values of ω-scans reached the minimum (or maximum). The a-GaN film was found to have steps along direction and strips coalesced parallel to [0 0 0 1] direction. The PL intensity of the emission peak around 364 nm reduced a lot when the polarization changed from E⊥c to E||c.     

Epitaxial ZnO films grown on ZnO-buffered c-plane sapphire substrates by hydrothermal method

ZnO films are hydrothermally grown on ZnO-buffered c-plane sapphire substrates at a low temperature of 70 °C. A radio-frequency (RF) reactive magnetron sputtering has been used to grow the ZnO buffer layers. X-ray diffraction, scanning electron microscopy, and room temperature photoluminescence are carried out to characterize the structure, morphology and optical property of the films. It is found that the films are stress-free. The epitaxial relationship between the ZnO film and the c-plane sapphire substrate is found to be ZnO (0 0 0 1)||Al₂O₃ (0 0 0 1) in the surface normal and in plane. Sapphire treatment, as such acid etching, nitridation, and oxidation are found to influence the nucleation of the film growth, and the buffer layers determine the crystalline quality of the ZnO films. The maximum PL quantum efficiency of ZnO films grown with hydrothermal method is found to be about 80% of single-crystal ZnO.     

Repulsive and bound parts of the interatomic potentials of the lowest singlet electronic energy states of the MeRg complexes (Me = Zn, Cd; Rg = He, Ne, Ar, Kr, Xe)

Laser-induced fluorescence excitation spectra of MeRg (Me = Zn, Cd; Rg = He, Ne, Ar, Kr, Xe) complexes were recorded using the D¹ ← X¹ free ← bound transition. The complexes were produced in their ground state in a free-jet expansion beam and excited with a dye-laser beam directly to the excited state. Analysis of free ← bound unstructured profiles provided a shape of the repulsive part of the D¹-state potentials. Valence ab initio calculations of the ZnRg and CdRg ground- and excited-state potentials and electronic transition dipole moments for the studied transition were performed, taking scalar relativistic and spin-orbit effects into account. Results of the calculations show regularities and correlations in the repulsive branches and bound wells of the X¹- and D¹-state potentials as well as provide information on the bonding character in both electronic energy states. The trends were compared with available experimental results for ZnRg and CdRg as well as for MgRg and HgRg.     

GaN/LiNbO3 (0 0 0 1) interface formation calculated from first-principles

The stable adsorption sites for both Ga and N ions on the ideal and on the reconstructed LiNbO₃ (0 0 0 1) surface are determined by means of first-principle total energy calculations. A single N layer is found to be more strongly bound to the substrate than a single Ga layer. The adsorption of a GaN monolayer on the polar substrate within different orientations is then modeled. On the basis of our results, we propose a microscopic model for the GaN/LiNbO₃ interface. The GaN and LiNbO₃ (0 0 0 1) planes are parallel, but rotated by 30° each other, with in-plane epitaxial relationship [1 0 0]_GaN‖ [1 1  0]_LiNbO3. In this way the (0 0 0 1) plane lattice mismatch between GaN and LiNbO₃ is minimal and equal to 6.9% of the GaN lattice constant. The adsorbed GaN and the underlying LiNbO₃ substrate have parallel c-axes.     

FTIR and diode laser spectroscopy of isobutylene: Analysis of the rotational structure in the v28 fundamental band

Rotational structure in the fundamental band of isobutylene has been examined at room temperature using a combination of FTIR and Pb-salt diode laser instruments. The highest spectral resolution for the FTIR measurements was 0.125 cm⁻¹. Even at this resolution however, rotational structure for the band could be observed and appeared to possess a very regular pattern. A preliminary spectral assignment was obtained using the Watson/Gora asymptotic approximation for a rigid oblate asymmetric rotor. Within this approximation, the band origin was determined to be 890.937 (4) cm⁻¹. Excited state rotational constants, without the inclusion of centrifugal distortions terms, are A = 0.3033(16), B = 0.2801(12) and C = 0.15362 (8) cm⁻¹ respectively. Finally, a full set of spectroscopic constants, including quartic centrifugal distortion constants, were obtained for the band by including the high resolution Pb-salt spectra.     

Equilibrium structure in the presence of internal rotation: A case study of cis-methyl formate

The Born-Oppenheimer (BO) equilibrium molecular structure () of cis-methyl formate has been determined at the CCSD(T) level of electronic structure theory using Gaussian basis sets of at least quadruple-ζ quality and a core correlation correction. The quadratic, cubic and semi-diagonal quartic force field in normal coordinates has also been computed at the MP2 level employing a basis set of triple-ζ quality. A semi-experimental equilibrium structure () has been derived from experimental ground-state rotational constants and the lowest-order rovibrational interaction parameters calculated from the ab initio cubic force field. To determine structures, it is important to start from accurate ground-state rotational constants. Different spectroscopic methods, applicable in the presence of internal rotation and used in the literature to obtain “unperturbed” rotational constants from the analysis and fitting of the spectrum, are reviewed and compared. They are shown to be compatible though their precision may be different. The and structures are in good agreement showing that, in the particular case of cis-methyl formate, the methyl torsion can still be treated as a small-amplitude vibration. The best equilibrium structure obtained for cis-methyl formate is: r(C_m-O) = 1.434 Å, r(O-C_c) = 1.335 Å, r(C_m-H_s) = 1.083 Å, r(C_m-H_a) = 1.087 Å, r(C_c-H) = 1.093 Å, r(CO) = 1.201 Å, ∠(COC) = 114.4°, ∠(CCH_s) = 105.6°, ∠(CCH_a) = 110.2°, ∠(OCH) = 109.6°, ∠(OCO) = 125.5°, and τ(H_aCOC) = 60.3°. The accuracy is believed to be about 0.001 Å for the bond lengths and 0.1° for the angles.     

Anisotropic defect reduction in non-polar a-plane GaN grown by hydride vapor phase epitaxy on maskless patterned templates

Several non-polar a-plane GaN films had been grown by hydride vapor phase epitaxy (HVPE) on different designed metal organic chemical deposition (MOCVD) GaN templates, which exhibited various ridge-like sidewall facets surface morphologies. The templates induced a lateral growth at the early stage of the HVPE growth, and resulted in a kind of maskless epitaxy lateral overgrown (ELO) process. It is found that the dislocation reduced differently along [1 0 0 0] and [] directions in these HVPE a-plane GaN layers. In [0 0 0 1] direction, the dislocation reduction resulted from the optimal surface roughness value of the template. In [] direction, the inclined facet might be a main factor for the dislocation reduction in HVPE-GaN films. The maskless ELO process had a significant influence on decreasing the dislocation density.     

Laser excitation spectrum of C3 in the region 26 000-30 700 cm

The vibrational structure of the electronic state of C₃ in the region 26 000-30 775 cm⁻¹ has been re-examined, using laser excitation spectra of jet-cooled molecules. Rotational constants and vibrational energies have been determined for over 60 previously-unreported vibronic levels; a number of other levels have been re-assigned. The vibrational structure is complicated by interactions between levels of the upper and lower Born-Oppenheimer components of the state, and by the effects of the double minimum potential in the Q₃ coordinate, recognized by Izuha and Yamanouchi [16]. The present work shows that there is also strong anharmonic resonance between the overtones of the ν₁ and ν₃ vibrations. For instance, the levels 2 1⁺ 1 and 0 1 ⁺ 3 are nearly degenerate in zero order, but as a result of the resonance they give rise to two levels 139 cm⁻¹ apart, centered about the expected position of the 2 1⁺ 1 level. With these irregularities recognized, every observed vibrational level up to 30 000 cm⁻¹ (a vibrational energy of over 5000 cm⁻¹) can now be assigned. A vibronic level at 30181.4 cm⁻¹, which has a much lower B′ rotational constant than nearby levels of the state, possibly represents the onset of vibronic perturbations by the electronic state; this state is so far unknown, but is predicted by the ab initio calculations of Ahmed et al. [36].     

The 2ν5 overtone bands of perchloryl fluoride

The high-resolution infrared spectra of the monoisotopic species F³⁵Cl¹⁶O₃, F³⁷Cl¹⁶O₃, F³⁵Cl¹⁸O₃ and F³⁷Cl¹⁸O₃ have been studied in the region of the 2ν₅ overtones, from 1100 to 1200 cm⁻¹. Both the parallel and the perpendicular components are clearly observed in the spectra, their origins differing by about 0.4 cm⁻¹. In each spectrum about 2000 transitions have been assigned, 35% of them belonging to . The parallel and perpendicular bands in each manifold have been analyzed separately since no evidence of perturbations has been observed. The rovibration parameters of the v₅ = 2, l₅ = 0 and v₅ = 2, l₅=?2 excited states have been obtained. For the four species combining the and band origins with those of the ν₅ fundamentals the harmonic wavenumbers, , and the x₅₅ and g₅₅ anharmonicity constants have also been derived.     

Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part I: Reanalysis of the 3680 Å and 4100 Å absorption systems of oxalyl chloride

The vapor-phase absorption spectrum of oxalyl chloride in the 3000-4180 Å region has been re-examined at high resolution. Singlet-singlet and singlet-triplet electronic transitions of the trans-conformer found in the spectrum are in agreement with earlier works [W.J. Balfour, G.W. King, J. Mol. Spectrosc. 26 (1968) 384-397; ibid. 27 (1968) 432-442]. Torsion levels of trans-oxalyl chloride in the ground and excited and states were found for the first time. Ab initio calculations of structures for conformers of oxalyl chloride in the ground and lowest excited electronic states explain the absence of second conformer transitions in the vibronic absorption spectrum.     

Structural, elastic, electronic and magnetic properties of ThCr2Si2 from first-principles calculations

The tetragonal (s.g. I4/mmm; #139) ThCr₂Si₂ is widely known as a structural type of the broad family of the so-called 122-like ternary phases which includes now more than 800 members. Among them the superconducting iron-pnictides (discovered in 2008, -earth metals) and the newest superconducting iron-chalcogenides (discovered in 2010, metals) have attracted recently enormous interest in this class of materials. Meanwhile, the data about the electronic, magnetic, and elastic properties of the ThCr₂Si₂ phase itself are still practically absent. Here, by means of first-principles calculations, the optimized structural parameters, spin ordering of the magnetic ground state, independent elastic constants, bulk, shear, and Young’s moduli, elastic anisotropy indexes, total and partial densities of states, and inter-atomic bonding picture for ThCr₂Si₂ were obtained for the first time and analyzed in comparison with the aforementioned most popular 122-like systems and .     

Strong correlation effects and new phase transition at high pressure-low temperature in La0.5Ba0.5FeO3

The physical properties of La_0.5Ba_0.5FeO₃ perovskite have been investigated. The resistivity and magnetism change at around the charge disproportionation temperature. The ferromagnetic cluster-glass state appears when . Under 5 kbar pressure a new phase transition at 5.5 K is found in the magnetization measurement. The transition temperature increases with the increase of the applied pressure. It is suggested that this transition is induced by the spin state transition from to with the pressure increase.     

A theoretical-spectroscopy, ab initio-based study of the electronic ground state of SbH3

For the stibine isotopologue , we report improved theoretical calculations of the vibrational energies below 8000 cm⁻¹ and simulations of the rovibrational spectrum in the 0-8000 cm⁻¹ region. The calculations are based on a refined ab initio potential energy surface and on a new dipole moment surface obtained at the coupled cluster CCSD(T) level. The theoretical results are compared with the available experimental data in order to validate the ab initio surfaces and the TROVE computational method [Yurchenko SN, Thiel W, Jensen P. J Mol Spectrosc 2007;245:126-40] for calculating rovibrational energies and simulating rovibrational spectra of arbitrary molecules in isolated electronic states. A number of predicted vibrational energies of are provided in order to stimulate new experimental investigations of stibine. The local-mode character of the vibrations in stibine is demonstrated through an analysis of the results in terms of local-mode theory.     

Electronic structure of (0 0 1) AlN/GaN quantum wells by means of a spsd empirical tight-binding Hamiltonian

We have studied the electronic band structure of (0 0 1) AlN/GaN quantum wells by means of a sp³s^∗d⁵ empirical tight-binding Hamiltonian with nearest-neighbor interactions, including spin-orbit coupling and the effects of strain together with the surface Green function matching method. We have analyzed quantum wells with a thickness in the range 2 ? n ? 50, n being the number of principal layers of GaN in the well region. Results are presented for the point and the direction of the 2D Brillouin zone. The orbital character and the spatial localization of the different states have been also studied.     

The quark model and b baryons

The recent observation at the Tevatron of (uub and ddb) baryons within 2 MeV of the predicted Σ_b-Λ_b splitting and of baryons at the Tevatron within a few mega electron volts (MeV) of predictions has provided strong confirmation for a theoretical approach based on modeling the color hyperfine interaction. The prediction of  = 5790-5800 MeV is reviewed and similar methods used to predict the masses of the excited states and . The main source of uncertainty is the method used to estimate the mass difference m_b-m_c from known hadrons. We verify that corrections due to the details of the interquark potential and to Ξ_b- mixing are small. For S-wave qqb states we predict , and . For states with one unit of orbital angular momentum between the b quark and the two light quarks we predict , and . Results are compared with those of other recent approaches.     

The magnetocaloric effect and low temperature specific heat of SmNi

The magnetocaloric effect (MCE) in a magnetic SmNi sample was evaluated from magnetization and heat capacity measurements. The MCE phenomena in the vicinity of magnetic phase transitions in terms of magnetic entropy change, , and adiabatic temperature change, , are reported. Isothermal magnetization measurements at several temperatures around the transition were carried out and used for versusT calculations. A similar dependence of the magnetic entropy change was evaluated from heat capacity C_p(T) measurements under zero field and 5 T. The SmNi system provides magnetic refrigerants that induce an adiabatic cooling of about during the magnetization process with a field of 5 T in the temperature range of 35-45 K. The temperature dependence of C_p(T) is analyzed in terms of the magnetic and the lattice contributions.     

Surface-energy-anisotropy-induced orientation effects on Rayleigh instabilities in sapphire

Arrays of controlled-geometry, semi-infinite pore channels of systematically varied crystallographic orientation were introduced into undoped m-plane sapphire substrates using microfabrication techniques and ion-beam etching and subsequently internalized by solid-state diffusion bonding. A series of anneals at 1700 °C caused the breakup of these channels into discrete pores via Rayleigh instabilities. In all cases, channels broke up with a characteristic wavelength larger than that expected for a material with isotropic surface energy, reflecting stabilization effects due to surface-energy anisotropy. The breakup wavelength and the time required for complete breakup varied significantly with channel orientation. For most orientations, the instability wavelength for channels of radius R was in the range of 13.2R-25R, and complete breakup occurred within 2-10 h. To first order, the anneal times for complete breakup scale with the square of the breakup wavelength. Channels oriented along a direction had a wavelength of ≈139R, and required 468 h for complete breakup. Cross-sectional analysis of channels oriented along a direction showed the channel to be completely bounded by stable c(0 0 0 1), , and facets.