Pressure-induced changes in the electron density distribution in [alpha]-Ge near the [alpha-beta] transition
Abstract not provided
Li, Rui↗
SEARCH · Engineering Papers
Results for “VALENCE”
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Enhancing photocatalysis in SrTiO{sub 3} by using Ag nanoparticles: A two-step excitation model for surface plasmon-enhanced photocatalysis
Surface plasmon (SP)-enhanced ultraviolet and visible photocatalytic activities of SrTiO{sub 3} (STO) are observed after incorporating Ag nanoparticles (Ag-NPs) on STO surfaces. A two-step excitation model is proposed to explain the SP-enhanced photocatalysis. The point of the model is that an electron at the valence band of STO is first excited onto the Fermi level of Ag-NP by the SP field generated on the Ag-NP, and then injected into the conduction band of STO from the SP band, leaving a hole at the valence band of STO. A full redox catalytic reaction at the surface of STO is then available. For Ag-NP incorporated STO, up-converted and inter-band photoluminescence emissions of STO are observed, and nonlinear evolutions of photocatalytic activity with illumination light powers are found. Furthermore, near infrared photocatalysis is detected. These results support the proposed model.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Spectroscopic investigations of band offsets of MgO|Al x Ga 1-x N epitaxial heterostructures with varying AlN content.
Epitaxial (111) Mg0 films were prepared on (0001) Al x Ga 1-x N via molecular-beam epitaxy for x=0 to x=0.67. Valence band offsets of Mg0 to Al x Ga 1-x N were measured using X-ray photoelectron spectroscopy as 1.65 ± 0.07 eV, 1.36 ± 0.05 eV, and1.05 ± 0.09 eV for x=0, 0.28, and 0.67, respectively. This yielded conduction band offsets of 2.75 eV, 2.39 eV, and 1.63 eV for x=0, 0.28, and 0.67, respectively. All band offsets measured between Mg0 and Al x Ga 1-x N provide a > 1 eV barrier height to the semiconductor.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Characterization of carrier transport properties in strained crystalline Si wall-like structures in the quasi-quantum regime
We report the transport characteristics of both electrons and holes through narrow constricted crystalline Si “wall-like” long-channels that were surrounded by a thermally grown SiO{sub 2} layer. The strained buffering depth inside the Si region (due to Si/SiO{sub 2} interfacial lattice mismatch) is where scattering is seen to enhance some modes of the carrier-lattice interaction, while suppressing others, thereby changing the relative value of the effective masses of both electrons and holes, as compared to bulk Si. In the narrowest wall devices, a considerable increase in conductivity was observed as a result of higher carrier mobilities due to lateral constriction and strain. The strain effects, which include the reversal splitting of light- and heavy-hole bands as well as the decrease of conduction-band effective mass by reduced Si bandgap energy, are formulated in our microscopic model for explaining the experimentally observed enhancements in both conduction- and valence-band mobilities with reduced Si wall thickness. Also, the enhancements of the valence-band and conduction-band mobilities are found to be associated with different aspects of theoretical model.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Manipulating the ferromagnetism in narrow-bandwidth Pr{sub 1-x}Ca{sub x}MnO{sub 3} (0 ≤ x ≤ 0.6) by means of the Mn-Ru t{sub 2g} ferromagnetic super-exchanges
The concurrent ferromagnetic and metal-insulator transitions via the double-exchange route and electronic phase separation scenario represent the core ingredients of the physics of manganites. In this work, a Ca{sup 2+} and Ru{sup 4+} co-substitution of Pr{sup 3+} and Mn{sup 3+} in narrow-bandwidth and insulating PrMnO{sub 3}, namely, Pr{sub 1-x}Ca{sub x}Mn{sub 1-x}Ru{sub x}O{sub 3} (PCMRO, x ≤ 0.6), is carried out in order to investigate an alternative approach to effectively manipulate the ferromagnetism of PrMnO{sub 3}-based manganites. It is revealed that PCMRO over the whole substitution range is homogeneous solid solution with increased lattice distortion. The preference of Ru{sup 4+} valence state and the absence of Mn{sup 4+} valence state disable the Mn{sup 3+}-Mn{sup 4+} e{sub g}-orbital double-exchange, and the random occupation of Ru{sup 4+} in the lattice excludes the charge ordering and electronic phase separation. While all these consequences should favor antiferromagnetic insulating states, nevertheless, a high-temperature ferromagnetic transition is triggered by the co-substitution and the magnetization can reach up to ∼1.0 μ{sub B}/f.u. at x ∼ 0.2–0.3, much bigger than the moment (<0.1 μ{sub B}/f.u.) of Pr{sub 1−x}Ca{sub x}MnO{sub 3} in the weak ferromagnetic insulator state. It is suggested that this strong ferromagnetism is substantially ascribed to the Mn{sup 3+}-Ru{sup 4+} t{sub 2g}-orbital ferromagnetic super-exchange, and a simple geometric network illustration of the magnetism and electrical transport is presented.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Method for estimating ionicities of oxides using O1s photoelectron spectra
The average valence, V{sub alO}, of the oxygen anions in the perovskite oxide BaTiO{sub 3}, was found using O1s photoelectron spectra to be −1.55. This experimental result is close to the theoretical value for BaTiO{sub 3} (−1.63) calculated by Cohen [Nature 358, 136 (1992)] using density functional theory. Using the same approach, we obtained values of V{sub alO} for several monoxides, and investigated the dependence of V{sub alO} and the ionicity on the second ionization energy, V(M{sup 2+}), of the metal cation. We found that the dependence of the ionicity on V(M{sup 2+}) in this work is close to that reported by Phillips [Rev. Mod. Phys. 42, 317 (1970)]. We therefore suggest that O1s photoelectron spectrum measurements should be accepted as a general experimental method for estimating the ionicity and average valence of oxygen anions.
36 MATERIALS SCIENCE↗
Band alignment of epitaxial SrTiO{sub 3} thin films with (LaAlO{sub 3}){sub 0.3}-(Sr{sub 2}AlTaO{sub 6}){sub 0.7} (001)
SrTiO{sub 3} (STO) epitaxial thin films and heterostructures are of considerable interest due to the wide range of functionalities they exhibit. The alloy perovskite (LaAlO{sub 3}){sub 0.3}-(Sr{sub 2}AlTaO{sub 6}){sub 0.7} (LSAT) is commonly used as a substrate for these material structures due to its structural compatibility with STO and the strain-induced ferroelectric response in STO films grown on LSAT. However, surprisingly little is known about the electronic properties of the STO/LSAT interface despite its potentially important role in affecting the overall electronic structure of system. We examine the band alignment of STO/LSAT heterostructures using x-ray photoelectron spectroscopy for epitaxial STO films deposited using two different molecular beam epitaxy approaches. We find that the valence band offset ranges from +0.2(1) eV to −0.2(1) eV depending on the film surface termination. From these results, we extract a conduction band offset from −2.4(1) eV to −2.8(1) eV, indicating that the conduction band edge is more deeply bound in STO and that LSAT will not act as a sink or trap for electrons in the supported film or multilayer.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Exotic structure in light neutron-rich nuclei
In this presentation I discussed two subjects. One is the persistence of threefold symmetry in the ground state of {sup 12}C. Recently D{sub 3h} symmetry has been established in {sup 12}C, which reflects the geometric symmetry of the three α particles. Although the spin-orbit interaction plays a significant role and this interaction breaks the α clusters, we show that threefold symmetry of {sup 12}C is still there. We use AQCM approach and discuss that inclusion of spin-orbit interaction, which is absent in the conventional microscopic α cluster models, is possible keeping the threefold symmetry. The second subject is the appearance of rod shape in C isotopes, which has been investigated in the framework of the cranking covariant density functional theory. The relationship between the stability of such states and the spin and isospin degrees of freedom is discussed; adding valence neutrons and rotating the system. These two effects stabilize the rod shape, and in addition, their coherent effect has been found; the σ-orbits (parallel to the symmetry axis) of the valence neutrons, which enhances the rod shape, is lowered by the rotation of the system, and this σ-orbit pulls down the single particle energies of protons with linear configuration owing to the proton-neutron interaction effect.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Characterization of electronic structure of periodically strained graphene
We induced periodic biaxial tensile strain in polycrystalline graphene by wrapping it over a substrate with repeating pillar-like structures with a periodicity of 600 nm. Using Raman spectroscopy, we determined to have introduced biaxial strains in graphene in the range of 0.4% to 0.7%. Its band structure was characterized using photoemission from valance bands, shifts in the secondary electron emission, and x-ray absorption from the carbon 1s levels to the unoccupied graphene conduction bands. It was observed that relative to unstrained graphene, strained graphene had a higher work function and higher density of states in the valence and conduction bands. Furthermore, we measured the conductivity of the strained and unstrained graphene in response to a gate voltage and correlated the changes in their behavior to the changes in the electronic structure. From these sets of data, we propose a simple band diagram representing graphene with periodic biaxial strain.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Fermi level pinning at the Ge(001) surface—A case for non-standard explanation
To explore the origin of the Fermi level pinning in germanium, we investigate the Ge(001) and Ge(001):H surfaces. The absence of relevant surface states in the case of Ge(001):H should unpin the surface Fermi level. This is not observed. For samples with donors as majority dopants, the surface Fermi level appears close to the top of the valence band regardless of the surface structure. Surprisingly, for the passivated surface, it is located below the top of the valence band allowing scanning tunneling microscopy imaging within the band gap. We argue that the well known electronic mechanism behind band bending does not apply and a more complicated scenario involving ionic degrees of freedom is therefore necessary. Experimental techniques involve four point probe electric current measurements, scanning tunneling microscopy, and spectroscopy.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A direct evidence of allocating yellow luminescence band in undoped GaN by two-wavelength excited photoluminescence
The behavior of below-gap luminescence of undoped GaN grown by MOCVD has been studied by the scheme of two-wavelength-excited photoluminescence. The emission intensity of shallow donor to valence band transition (I{sub OX}) increased while intensities of donor-acceptor pair transition and the Yellow Luminescence band (YLB) decreased after the irradiation of a below-gap excitation source of 1.17 eV. The conventional energy schemes and recombination models have been considered to explain our experimental result but only one model in which YLB is the transition of a shallow donor to a deep state placed at ∼1 eV above the valence band maximum satisfies our result. The defect related parameters that give a qualitative insight in the samples have been evaluated by systematically solving the rate equations and fitting the result with the experiment.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Communication: Towards ab initio self-energy embedding theory in quantum chemistry
The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation effects, was recently developed in our group. In SEET, the double counting problem does not appear and the accuracy can be improved either by increasing the perturbation order or by enlarging the active space. This method was first calibrated for the 2D Hubbard lattice showing promising results. In this paper, we report an extension of SEET to quantum chemical ab initio Hamiltonians for applications to molecular systems. The self-consistent second-order Green’s function method is used to describe the non-local correlations, while the full configuration interaction method is carried out to capture strong correlation within the active space. Using few proof-of-concept examples, we show that SEET yields results of comparable quality to n-electron valence state second-order perturbation theory with the same active space, and furthermore, the full active space can be split into smaller active spaces without further implementation. Moreover, SEET avoids intruder states and does not require any high-order reduced density matrices. These advantages show that SEET is a promising method to describe physical and chemical properties of challenging molecules requiring large active spaces.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Mobility enhancement in crystalline In-Ga-Zn-oxide with In-rich compositions
The electron mobility of In-Ga-Zn-oxide (IGZO) is known to be enhanced by higher In content. We theoretically investigated the mobility-enhancement mechanism by proposing an In-Ga-Zn-disorder scattering model for an In-rich crystalline IGZO (In{sub 1+x}Ga{sub 1−x}O{sub 3}(ZnO){sub m} (0 < x < 1, m > 0)) thin film. The obtained theoretical mobility was found to be in agreement with experimental Hall mobility for a crystalline In{sub 1.5}Ga{sub 0.5}O{sub 3}(ZnO) (or In{sub 3}GaZn{sub 2}O{sub 8}) thin film. The mechanism specific to In-rich crystalline IGZO thin films is based on three types of Coulomb scattering potentials that originate from effective valence differences. In this study, the In-Ga-Zn-disorder scattering model indicates that the effective valence of the In{sup 3+} ions in In-rich crystalline IGZO thin films significantly affects their electron mobility.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Involvement of a low-lying Rydberg state in the ultrafast relaxation dynamics of ethylene
We present a measurement of the time-resolved photoelectron kinetic energy spectrum of ethylene using 156 nm and 260 nm laser pulses. The 156 nm pulse first excites ethylene to the {sup 1}B{sub 1u} (ππ{sup ∗}) electronic state where 260 nm light photoionizes the system to probe the relaxation dynamics with sub-30 fs resolution. Recent ab initio calculations by Mori et al. [J. Phys. Chem. A 116, 2808-2818 (2012)] have predicted an ultrafast population transfer from the initially excited state to a low-lying Rydberg state during the relaxation of photoexcited ethylene. The measured photoelectron kinetic energy spectrum reveals wave packet motion on the valence state and shows indications that the low-lying π3s Rydberg state is indeed transiently populated via internal conversion following excitation to the ππ{sup ∗} state, supporting the theoretical predictions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Measurement of InAsSb bandgap energy and InAs/InAsSb band edge positions using spectroscopic ellipsometry and photoluminescence spectroscopy
The structural and optical properties of lattice-matched InAs{sub 0.911}Sb{sub 0.089} bulk layers and strain-balanced InAs/InAs{sub 1−x}Sb{sub x} (x ∼ 0.1–0.4) superlattices grown on (100)-oriented GaSb substrates by molecular beam epitaxy are examined using X-ray diffraction, spectroscopic ellipsometry, and temperature dependent photoluminescence spectroscopy. The photoluminescence and ellipsometry measurements determine the ground state bandgap energy and the X-ray diffraction measurements determine the layer thickness and mole fraction of the structures studied. Detailed modeling of the X-ray diffraction data is employed to quantify unintentional incorporation of approximately 1% Sb into the InAs layers of the superlattices. A Kronig-Penney model of the superlattice miniband structure is used to analyze the valence band offset between InAs and InAsSb, and hence the InAsSb band edge positions at each mole fraction. The resulting composition dependence of the bandgap energy and band edge positions of InAsSb are described using the bandgap bowing model; the respective low and room temperature bowing parameters for bulk InAsSb are 938 and 750 meV for the bandgap, 558 and 383 meV for the conduction band, and −380 and −367 meV for the valence band.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Quasi-degenerate perturbation theory using matrix product states
In this work, we generalize the recently proposed matrix product state perturbation theory (MPSPT) for calculating energies of excited states using quasi-degenerate (QD) perturbation theory. Our formulation uses the Kirtman-Certain-Hirschfelder canonical Van Vleck perturbation theory, which gives Hermitian effective Hamiltonians at each order, and also allows one to make use of Wigner’s 2n + 1 rule. Further, our formulation satisfies Granovsky’s requirement of model space invariance which is important for obtaining smooth potential energy curves. Thus, when we use MPSPT with the Dyall Hamiltonian, we obtain a model space invariant version of quasi-degenerate n-electron valence state perturbation theory (NEVPT), a property that the usual formulation of QD-NEVPT2 based on a multipartitioning technique lacked. We use our method on the benchmark problems of bond breaking of LiF which shows ionic to covalent curve crossing and the twist around the double bond of ethylene where significant valence-Rydberg mixing occurs in the excited states. In accordance with our previous work, we find that multi-reference linearized coupled cluster theory is more accurate than other multi-reference theories of similar cost.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Influence of ultraviolet irradiation on data retention characteristics in resistive random access memory
With increasing density of memory devices, the issue of generating soft errors by cosmic rays is becoming more and more serious. Therefore, the irradiation resistance of resistance random access memory (ReRAM) to cosmic radiation has to be elucidated for practical use. In this paper, we investigated the data retention characteristics of ReRAM against ultraviolet irradiation with a Pt/NiO/ITO structure. Soft errors were confirmed to be caused by ultraviolet irradiation in both low- and high-resistance states. An analysis of the wavelength dependence of light irradiation on data retention characteristics suggested that electronic excitation from the valence to the conduction band and to the energy level generated due to the introduction of oxygen vacancies caused the errors. Based on a statistically estimated soft error rates, the errors were suggested to be caused by the cohesion and dispersion of oxygen vacancies owing to the generation of electron-hole pairs and valence changes by the ultraviolet irradiation.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Electronic band structure and optical gain of GaN{sub x}Bi{sub y}As{sub 1−x−y}/GaAs pyramidal quantum dots
The electronic band structure and optical gain of GaN{sub x}Bi{sub y}As{sub 1−x−y}/GaAs pyramidal quantum dots (QDs) are investigated using the 16-band k ⋅ p model with constant strain. The optical gain is calculated taking both homogeneous and inhomogeneous broadenings into consideration. The effective band gap falls as we increase the composition of nitrogen (N) and bismuth (Bi) and with an appropriate choice of composition we can tune the emission wavelength to span within 1.3 μm–1.55 μm, for device application in fiber technology. The extent of this red shift is more profound in QDs compared with bulk material due to quantum confinement. Other factors affecting the emission characteristics include virtual crystal, strain profile, band anticrossing (BAC), and valence band anticrossing (VBAC). The strain profile has a profound impact on the electronic structure, specially the valence band of QDs, which can be determined using the composition distribution of wave functions. All these factors eventually affect the optical gain spectrum. With an increase in QD size, we observe a red shift in the emission energy and emergence of secondary peaks owing to transitions or greater energy compared with the fundamental transition.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗