Density Structure of the Papua New Guinea-Solomon Arc Subduction System

The Papua New Guinea-Solomon(PN-SL)arc is one of the regions with active crustal motions and strong geological actions.Thus,its complex subduction system makes it an ideal laboratory for studying the initiation mechanism of plate subduction.However,the PN-SL subduction system has not yet been sufficiently studied,and its density structure has yet to be revealed.In this paper,we used the free-air gravity data,Parker-Oldenburg density surface inversion method,and the genetic algorithm density inversion method to obtain the density structure of an approximately 1000-km-long northwest-southeast line crossing the PN-SL subduction system under the constraints of the CRUST1.0 global crustal model,onshore seismic data,and the LLNL-G3Dv3 global P-wave velocity model.The density structure shows that density differences between the plates on the two sides of the trench could play a significant role in plate subduction.

Relationship between Crustal 3D Density Structure and the Earthquakes in the Longmenshan Range and Adjacent Areas

This paper presents the 3D density structure of crust in the Longmenshan range and adjacent areas, with constraints from seismic and density data. The density structure of crust shows that the immense boundary plane of density distribution in relation to the Longmeshan fault belt is extended downward to -80 km deep. This density boundary plane dips towards the northwest and crosses the Moho. With the proximity to the Longmenshan fault belt, it has a larger magnitude of undulation in the upper and middle crust levels. Density changes abruptly across Longmeshan fault belt. Seismic data show that most of the earthquakes in the Longmenshan area after the 2008 Ms8.0 Wenchuan Earthquake occurred within the upper to middle crust. These earthquakes are clearly distributed in the uplifted region of the basement. A few of them occurs in the transitional zone between the uplifted and subsided areas. But most of the earthquakes distributes in transitional zone from subsided to uplifted areas in the upper and middle crust where relatively large density changes occurr The 3D density structure of crust in the Longmenshan and adjacent areas can thus help us to understand the pattern of overthrusting from the standpoint of deep crust and where the earthquakes occurred.

Crustal density structures and isostasy beneath the Western North China craton,Trans-North China Orogen,and surrounding regions

To determine the lateral and vertical variations in crustal structure and their influence on the seismicity of the Western North China Craton,the Trans-North China Orogen,and the surrounding regions,the wavelet multi-scale structures,Moho depth,crustal density structures,and isostatic state are modelled using Bouguer gravity anomaly data,topography,and earthquake focal mechanisms.We obtained homogeneous crustal densities and deviations of<1 km between the crustal thicknesses estimated from the isostatic model and those inverted from the Bouguer gravity anomalies in the Ordos Block,the Inner Mongolia Suture Zone,the Sichuan Basin,and the Jizhong Depression.These results provide new evidence for relatively simple and stable continental crustal structures,and indicate that these regions will remain stable in both the vertical and lateral directions.The Hetao Graben,Yinchuan Graben,Weihe Basin,and Shanxi graben system have heterogeneous crustal densities and are isostatically over-compensated.In contrast,the crust beneath the Yinshan Uplift,Lvliang Uplift,and northern and central Taihang Uplift is thin and under-compensated.The heterogeneous crustal densities and non-isostatic state beneath the Tibetan Plateau and Qinling Central China Orogen indicate that these two blocks are unstable in the vertical and lateral directions.Although Cenozoic deformation of the North China Craton is thought to be driven by lithospheric stresses related to the India-Eurasia collision and Pacific slab retreat in South East Asia,we suggest that gravitational potential energy created by the heterogeneous crustal structure modulates these first-order forces.The results of this study could constrain the causes of seismicity in systems surrounding the Ordos Block.

Crust and Upper Mantle Density Structures beneath the Eastern Tianshan Region and Its Tectonic Implications

The deformation mechanisms of the Tianshan orogenic belt(TOB)are one of the most important unresolved issues in the collision of the Indian and Eurasian plates.To better understand the lithospheric deformation of the eastern Tianshan orogenic belt,we combined the S-wave tomography and gravity data to develop a three-dimensional(3D)density model of the crust and upper mantle beneath the eastern Tianshan area.Results show that the crust of the eastern Tianshan is mainly characterized by positive density anomalies,revealing widespread subduction-related magmatism during the Paleozoic.We however have also observed extensive low-density anomalies beneath the eastern Tianshan at depths deeper than~100 km,which is likely linked to a relatively hot mantle.The most fundamental differences of the lithosphere within the eastern Tianshan occur in the uppermost mantle.The uppermost mantle layers in the Bogda Shan and Harlik Shan are relatively dense.This is likely associated with an eclogite body in the uppermost mantle.The most significant negative anomaly of the uppermost mantle is however found in the Jueluotage tectonic belt and the central Tianshan Block and is possibly associated with depleted mantle material.We suggest that these differences related to compositional changes may control the strength of the lithospheric mantle and have affected the uplift of the northern and southern segments of the eastern Tianshan after the Permian.

Quantum and classical correlations for a two-qubit X structure density matrix

We derive explicit expressions for quantum discord and classical correlation for an X structure density matrix. Based on the characteristics of the expressions, the quantum discord and the classical correlation are easily obtained and compared under different initial conditions using a novel analytical method. We explain the relationships among quantum discord, classical correlation, and entanglement, and further find that the quantum discord is not always larger than the entanglement measured by concurrence in a general two-qubit X state. The new method, which is different from previous approaches, has certain guiding significance for analysing quantum discord and classical correlation of a two-qubit X state, such as a mixed state.

Characterization of Interface State Density of Ni/p-GaN Structures by Capacitance/Conductance-Voltage-Frequency Measurements

For the frequency range of I kHz-lOMHz, the interface state density of Ni contacts on p-GaN is studied using capacitance-voltage （C-V） and conductance-frequency-voltage （G-f-V） measurements at room temperature. To obtain the real capacitance and interface state density of the Ni/p-GaN structures, the effects of the series resistance （Rs） on high-frequency （SMHz） capacitance values measured at a reverse and a forward bias are investigated. The mean interface state densities obtained from the CHF-CLF capacitance and the conductance method are 2 ×1012 e V-1 cm-2 and 0.94 × 1012 eV-1 cm-2, respectively. Furthermore, the interface state density derived from the conductance method is higher than that reported from the Ni/n-GaN in the literature, which is ascribed to a poor crystal quality and to a large defect density of the Mg-doped p-GaN.

Analysis of the Longitudinal Structure Function F_L from the Non-linear Regge Gluon Density Behavior at Low-x

The longitudinal structure function with shadowing correction according to the nonlinear effects of the gluon density behavior at low x is considered. The solution of the GLR-MQ evolution equation for the gluon density shows that the FL^g（x, Q2） behavior can be tamed by the singularity at low x values. Comparing our results with H1 data at R=4 GeV-1 shows that at very low x this behavior is completely tamed by taking shadowing correction into account.

Three-dimensional lithospheric density distribution of China and surrounding regions

In this paper, we analyze lithospheric density distribution of China and surrounding regions on the basis of 30＇ × 30＇ gravity data and 1°×1 °P-wave velodty data, Firstly, we used the empirical equation be- tween the density and the P-wave velocity difference as the base of the initial model of the Asian lithospheric density. Secondly, we calculated the gravity anomaly, caused by the Moho discontinuity and the sedimentary layer discontinuity, by the Parker formula. Thirdly, the gravity anomaly of the spherical harmonics with 2 40 order for the anomalous body below the lithosphere is calculated based on the model of EGM96. Finally, by using Algebra Reconstruction Techniques （ART）, the inversion of 30＇ ~ 30＇ residual lithospheric Bouguer gravity anomaly caused by the lithosphere yields a rather detailed struc- tural model. The results show that the lithospheric density distribution of China and surrounding regions has a certain connection with the tectonic structure. The density is relatively high in the Philippine Sea plate, Japan Sea, the Indian plate, the Kazakhstan shield and the Western Siberia plain, whereas the Tibetan Plateau has low-density characteristics. The minimum value of density lies in the north of Philippines, in the Taiwan province and in the Ryukyu island arc.

Charge Density Wave States and Structural Transition in Layered Chalcogenide TaSe_(2-x)Te_x

The structural features and three-dimensional nature of the charge density wave （CDW） state of the layered chalcogenide 1T-TaSe2-xTex （0≤x≤2.0） are characterized by Cs-corrected transmission electron microscopy measurements. Notable changes of both average structure and the CDW state arising from Te substitution for Se are clearly demonstrated in samples with x〉0.3. The commensurate CDW state characterized by the known star-of-David clustering in the 1T-TaSe2 crystal becomes visibly unstable with Te substitution and vanishes when x=0.3. The 1T-TaSe2-xTex （0.3≤x≤1.3） samples generally adopt a remarkable incommensurate CDW state with monoclinic distortion, which could be fundamentally in correlation with the strong qq-dependent electron-phonon coupling-induced period-lattice-distortion as identified in TaTe22. Systematic analysis demonstrates that the occurrence of superconductivity is related to the suppression of the commensurate CDW phase and the presence of discommensuration is an evident structural feature observed in the superconducting samples.

Structure and magnetic properties of Osn （n=11～22） clusters

The structure and magnetic properties of Osn （n=11～22） clusters are systematically studied by using density functional theory （DFT）. For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital （HOMO）–the lowest unoccupied molecular orbital （LUMO） gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n=14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n=12, and when n=18～22 the value approximates to zero, due to the difference of electron transfer.

GGA+U study of the electronic energy bands and state density of the wurtzite In_(1-x)Ga_xN

The electronic band structures, densities of states （DOSs）, and projected densities of states （PDOSs） of the wurtzite In1-xGaxN with x=0, 0.0625, 0.125 are studied using the generalized-gradient approximation （GGA） and GGA＋U in density functional theory. Our calculations suggest that in the case of wurtzite InN it is important to apply an on-site Hubbard correction to both the d states of indium and the p states of nitrogen in order to recover the correct energy level symmetry and obtain a reliable description of the InN band structure. The method is used to study the electronic properties of the wurtzite In1-xGaxN. The conduction band minimum （CBM） energy increases, while the valence band maximum （VBM） energy decreases with the increase of the gallium concentration. The effect leads to broadening the band gap （BG） and the valence band width （VBW）. Furthermore, the compressive strain in the crystal can cause the BG and the VBW to increase with the increase of gallium concentrations.

Tunable Electronic and Magnetic Properties from Structure Phase Transition of Layered Vanadium Diselenide

The atomic geometry, structure stability, electronic and magnetic properties of VSe2 were systematically investigated based on the density functional theory（DFT）. Varying from 3D to 2D four VSe2 structures, bulk 2H-VSe2 and 1T-VSe2, monolayer H-VSe2 and T-VSe2 are all demonstrated as thermodynamically stable by lattice dynamic calculations. More interestingly, the phase transition temperature is dramatically different due to the lattice size. Finally, owing to different crystal structures, H-VSe2 is semimetallic whereas T-VSe2 is totally metallic and also they have different magnetic moments. Our main argument is that being exfoliated from bulk to monolayer, 2H-VSe2 transforms to T-VSe2, accompanied by both semimetallic-metallic transition and dramatic magnetic moment variation. Our calculations provide a novel structure phase transition and an efficient way to modulate the electronic structure and magnetic moment of layered VSe2, which suggests potential applications as high-performance functional nanomaterial.

Size Effect on the Raman Spectra and Electronic Structure of the Glycine-alanine Oligopeptide Chains

A theoretical study on oligopeptide chains of glycine-alanine by density functional theory（DFT） is given in this paper. Raman spectra of the oligopeptide chains are examined. The geometric structures, frontier orbital, energy gap, atomic charge distribution, density of states and chemical activity of the side chain are studied at the B3LYP/6-31G（d） level. Results show that, with the number of residues increasing, vibrations of typical functional groups present Raman frequency shift, and the energy gap is gradually reduced. The HOMO and LUMO focus on the amino and carboxyl at the ends of oligopeptides. It is helpful for oligopeptides to self-assemble into chains. In addition, different residues（glycine or alanine） at the ends of chains result in the even-odd effect of orbital energy in the growth process. The size effects of physical and chemical properties only exist when the oligopeptides are shorter, and the phenomenon disappeared as the chain continues to grow.

First-principles calculations of structural and electronic properties of Tl_xGa_(1-x)As alloys

The zincblende ternary alloys Tl_xGa_（1-x） As（0 〈 x 〈 1） are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation. To model the alloys,16-atom supercells with the 2 × 2 × 2 dimensions are used and the dependency of the lattice parameter, bulk modulus,electronic structure, energy band gap, and optical bowing on the concentration x are analyzed. The results indicate that the ternary Tl_xGa_（1-x） As alloys have an average band gap bowing parameter of 4.48 eV for semiconductor alloys and 2.412 eV for semimetals. It is found that the band gap bowing strongly depends on composition and alloying a small Tl content with GaAs produces important modifications in the band structures of the alloys.

Structural,electronic and elastic properties of YCu from first principles

The structural, electronic and elastic properties of YCu compound in the B2 （CsCl） phase were investigated using the density functional theory （DFT） within the generalized gradient approximation （GGA）. The electronic density of states （DOS） obtained in this way accorded weU with the results of a recent study utilizing the full-potential linearized augmented plane wave （FLAPW） method. We also found that the density of d-states at the Fermi energy was low. The calculated equilibrium properties such as lattice constant, bulk modulus and its first derivative, and the elastic constants were in good agreement with experimental and theoretical results.

First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst

Although tuning band structure of optoelectronic semiconductor-based materials by means of doping single defect is an important approach for potential photocatalysis application,C-doping or oxygen vacancy(Vo)as a single defect in ZnO still has limitations for photocatalytic activity.Meanwhile,the influence of co-existence of various defects in ZnO still lacks sufficient studies.Therefore,we investigate the photocatalytic properties of ZnOx C0.0625(x=0.9375,0.875,0.8125),confirming that the co-effect of various defects has a greater enhancement for photocatalytic activity driven by visible-light than the single defect in ZnO.To clarify the underlying mechanism of co-existence of various defects in ZnO,we perform systematically the electronic properties calculations using density functional theory.It is found that the coeffect of C-doping and Vo in ZnO can achieve a more controllable band gap than doping solely in ZnO.Moreover,the impact of the effective masses of ZnO_(x)C_(0.0625)(x=0.9375,0.875,0.8125)is also taken into account.In comparison with heavy Vo concentrations,the light Vo concentration(x=0.875)as the optimal component together with C-doping in ZnO,can significantly improve the visible-light absorption and benefit photocatalytic activity.

Comparative DFT Study of [Mg(CHZ)_3](ClO_4)_2 and [Mg(CHZ)_3](NO_3)_2(CHZ=Carbohydrazide)

The molecular geometry,electronic structure,thermochemistry and infrared spectra of [Mg（CHZ）3]（ClO4）2 and [Mg（CHZ）3]（NO3）2 were comparatively studied using the Heyd-Scuseria-Ernzerhof（HSE） screened hybrid density functional with 6-31G＊＊ basis set.The experimental results show that the complexes have six-coordinated octahedron feature,and the metal-ligand interactions are predominantly ionic in nature.The calculated heats of formation predict that [Mg（CHZ）3]（NO3）2 is more stable than [Mg（CHZ）3]（ClO4）2.Detailed NBO analyses indicate that the ligand-anion interaction plays an important role in the stability for these two energetic complexes.Moreover,the stretching vibration frequencies of N-H bonds shift to lower wave number compared to the free CHZ ligand,which are caused by the delocalizations from N-H bond orbital to lone-pair electron antibond orbital of magnesium.

Structural, Electronic and Optical Properties of Te-Doped GaAs Nanowires： the First Principles Study

The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga（Ef = 0.4111 eV） under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.

Study of magnetic and optical properties of Zn1-xTMxTe(TM = Mn,Fe,Co,Ni) diluted magnetic semiconductors：First principle approach

We present structural,magnetic and optical characteristics of Zn_（1-x）TM_xTe（TM = Mn,Fe,Co,Ni and x = 6.25%）,calculated through Wien2 k code,by using full potential linearized augmented plane wave（FP-LAPW） technique.The optimization of the crystal structures have been done to compare the ferromagnetic（FM） and antiferromagnetic（AFM） ground state energies,to elucidate the ferromagnetic phase stability,which further has been verified through the formation and cohesive energies.Moreover,the estimated Curie temperatures T_c have demonstrated above room temperature ferromagnetism（RTFM） in Zn_（1-x）TM_xTe（TM =Mn,Fe,Co,Ni and x= 6.25%）.The calculated electronic properties have depicted that Mn- and Co-doped ZnTe behave as ferromagnetic semiconductors,while half-metallic ferromagnetic behaviors are observed in Fe- and Ni-doped ZnTe.The presence of ferromagnetism is also demonstrated to be due to both the p-d and s-d hybridizations between the host lattice cations and TM impurities.The calculated band gaps and static real dielectric constants have been observed to vary according to Penn＇s model.The evaluated band gaps lie in near visible and ultraviolet regions,which make these materials suitable for various important device applications in optoelectronic and spintronic.

Theoretical calculations of structural, electronic, and elastic properties of CdSe_(1-x)Te_x:A first principles study

The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA ＋ U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.