Resonant states in the electronic structure of the high performance thermoelectrics AgPbmSbTe2+m: the role of Ag-Sb microstructures

Ab initio electronic structure calculations based on gradient corrected density-functional theory were performed on a class of novel quaternary compounds AgPb(m)SbTe(2+m), which were found to be excellent high temperature thermoelctrics with a large figure of merit ZT approximately 2.2 at 800 K. We find that resonant states appear near the top of the valence and bottom of the conduction bands of bulk PbTe when Ag and Sb replace Pb. These states can be understood in terms of modified Te-Ag(Sb) bonds. The electronic structure near the gap depends sensitively on the microstructural arrangements of Ag-Sb atoms, suggesting that large ZT values may originate from the nature of these ordering arrangements.     

Laser ablation condensation of alpha-PbO(2)-type TiO(2)

A high-pressure phase of TiO(2) with an alpha-PbO(2)-type structure has been synthesized via very energetic Nd-YAG laser pulse irradiation of oxygen-purged Ti target. The nanometer-size alpha-PbO(2)-type particles were (11;0), (010), and (001) faceted but the larger ones were spherical. The combined effects of rapid heating and cooling, the nanophase effect, and dense surfaces account for the formation of coherently strained alpha-PbO(2) particles. The refined cell volume indicated a considerable residual stress to stabilize the dense structure to ambient condition.     

Electron spin echo envelope modulation (eseem) in CaF2:Gd3+K+

The energy levels of the nucleus of a K⁺ ion near a paramagnetic Gd³⁺ ion, both substituted in CaF₂, have been measured with the recently developed technique of electron spin echo envelope modulation, combined with an also recently developed microwave cavity, the loop-gap resonator. The results provide confirmation of the theory of lattice distortion around substituted ions.     

Acoustomagnetic modulation in submillimeter band

In this paper we represent the results of experimental investigation of modulation effects in submillimeter band near the AFMR frequency, for radiation transmitted through the hematite sample. The sample is exposed to longitudinal ultrasound, which initiates the reorientations of magnetic moment in easy plane.     

Propagation of light in Rb2ZnCl4-type crystals with incommensurate modulation

Wave equation for optical waves in the incommensurate phase of Rb₂ZnCl₄-type crystals is solved taking into account spatial dependence of optical permittivities due to incommensurate modulation of the lattice. Using the procedure originally proposed by Golovko and Levanyuk it is shown that for the wave vectors parallel to the orthorhombic axes: a) the waves are not purely transverse, b) their amplitudes are spatially modulated and c) their velocities are changed so that corrections to refractive indices exist due to permittivity modulation. Data on birefringence of Rb₂ZnCl₄ are analysed and it is shown that these corrections are responsible for the jump-like changes of refractive indices at the incommensurate-ferroelectric phase transition, together with the quasi-discontinuous change of the order parameter modulus. The spatial variance of the wave amplitudes may be responsible for the possibility of SHG in the incommensurate phase whose averaged point group is centrosymmetric.The authors gratefully acknowledge helpful discussions with Dr. V. Dvoák.     

Fe_nO_m~+(n+m=4)团簇的构型、电子结构特征和磁性

采用二项式方案构建了FenOm+(n+m=4)团簇的大量可能初始结构.运用广义梯度近似(GGA)密度泛函理论中的PW91交换关联泛函对这些初始结构进行优化和频率分析,得到12个稳定的异构体.在此基础上计算和分析了它们的结合能、对称性、键长、磁矩,最高占据轨道与最低未占据轨道的能隙.发现Fe—O键在FenOm+(n+m=4)团簇的稳定中具有重要作用,团簇的总磁矩主要取决于铁原子的磁矩和各个原子磁矩排布情况.     

Irreducible Representations of the Quantum Group Uq(m + n) in Uq(m)⊕ Uq(n) Basis

Irreducible represen tations of U_q(m + n) in U_q(m) ⊕ U_q(n) basis are discussed. The noncanonical basis of U_q(m + n) are expanded in terms of its canonical basis. The expansion coefficients or subduction coefficients of U_q (m + n)↓ U_q(m) ⊕ U_q(n) are derived from the subduction coefficients of Hecke algebras.     

A comparative study on electronic and structural properties of transition metal monosilicides, CrSi(B20-type), RhSi(B20-type), RhSi(B31-type) and RhSi(B2-type)

Transition metal based monosilicide compounds (CrSi and RhSi) have been investigated theoretically from ab initio calculations. The structural and electronic band calculations of CrSi and different phases of RhSi crystals show that the metallic property and hypothetically constructed structures of RhSi(Pnma) under different pressures from 0 GPa to 75 GPa show a certain difference only along Γ–Z directions of the high symmetry points of first Brillouin zone. The character of the bands around fermi level was determined by partial density of state calculations.     

Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer (GaN)1-x(ZnO)x

Nonisovalent (GaN)$_{1-x}$(ZnO)$_x$ alloys are more technologically promising than their binary counterparts because of the abruptly reduced band gap. Unfortunately, the lack of two-dimensional (2D) configurations as well as complete stoichiometries hinders to further explore the thermal transport, thermoelectrics, and adsorption/permeation. We identify that multilayer (GaN)$_{1-x}$(ZnO)$_x$ stabilize as wurtzite-like $Pm$-(GaN)$_3$(ZnO)$_1$, $Pmc2_1$-(GaN)$_1$(ZnO)$_1$, $P3m1$-(GaN)$_1$(ZnO)$_2$, and haeckelite $C2/m$-(GaN)$_1$(ZnO)$_3$ via structural searches. $P3m1$-(GaN)$_1$(ZnO)$_2$ shares the excellent thermoelectrics with the figure of merit $ZT$ as high as 3.08 at 900 K for the p-type doping due to the ultralow lattice thermal conductivity, which mainly arises from the strong anharmonicity by the interlayer asymmetrical charge distributions. The $p$-$d$ coupling is prohibited from the group theory in $C2/m$-(GaN)$_1$(ZnO)$_3$, which thereby results in the anomalous band structure versus ZnO composition. To unveil the adsorption/permeation of H$^+$, Na$^+$, and OH$^-$ ions in $AA$-stacking configurations, the potential wells and barriers are explored from the Coulomb interaction and the ionic size. Our work is helpful in experimental fabrication of novel optoelectronic and thermoelectric devices by 2D (GaN)$_{1-x}$(ZnO)$_x$ alloys.     

ECTDL study of N 2 - and O 2 -pressure broadening of a series of ammonia lines in the 1.5 μm (ν 1 +ν 3 ) combination band

Nitrogen and oxygen pressure broadening parameters for seven ^r P(J”,0) transitions of the ν₁+ν₃ overtone band of the main isotope of ammonia with J” varied from 2 to 9 have been measured at room temperature using an external cavity tunable diode laser spectrometer. Air-broadening parameters have also been calculated from the N₂ and O₂ measurements. The results are compared to previous measurements in the ν₁, ν₂, ν₃, ν₄ and ν₁+ν₃ bands and to the parameters for the ν₃ band that are reported in the HITRAN database. PACS 33.70.Jg; 33.70.-W; 33.20.Ea; 42.62.Fi; 42.68.Ca     

Simulating the resonance-mediated (1+2)-three-photon absorption enhancement in Pr3+ ions by a rectangle phase modulation

Enhancing the upconversion luminescence of rare earth ions is crucial for their applications in the laser sources, fiber optic communications, color displays, biolabeling, and biomedical sensors. In this paper, we theoretically study the resonance-mediated (1+2)-three-photon absorption in Pr³⁺ ions by a rectangle phase modulation. The results show that the resonance-mediated (1+2)-three-photon absorption can be effectively enhanced by properly designing the depth and width of the rectangle phase modulation, which can be attributed to the constructive interference between on-resonant and near-resonant three-photon excitation pathways. Further, the enhancement efficiency of resonance-mediated (1+2)-three-photon absorption can be affected by the pulse width (or spectral bandwidth) of femtosecond laser field, final state transition frequency, and absorption bandwidths. This research can provide a clear physical picture for understanding and controlling the multi-photon absorption in rare-earth ions, and also can provide theoretical guidance for improving the up-conversion luminescence.     

氧分子离子第一负带系(b4∑g--a4∏u)(2,6)带的光谱测量与分析

采用光外差-速度调制分子离子吸收光谱技术,在近红外波段13170~13500 cm-1范围内,对氧分子离子第一负带(b4∑g--a4∏u)(2,6)带进行测量和分析,有关第一负带(2,6)带光谱测量尚未见文献报道.本文简述了光外差-速度调制光谱技术的特点,同时给出了对复杂四重态跃迁谱带的分析,运用非线性最小二乘拟合获得了该跃迁上下态精确的分子常数.     

Carbon phosphide (B2 Σ + — A2 Π i) band system: RKR Franck-Condon factors andr-centroids

Franck-Condon factors andr-centroids based on Rydberg-Klein-Rees potential have been computed for the CP (B ² Σ ⁺ —A ² Π _i) band system. These results are compared with the Morse values and discussed.     

Reinvestigation of the second negative (A 2 Π u−X 2 Π g) band system of O 2 +

TheA ² Π _ustate of O₂ ⁺ was earlier established as an inverted state contrary to previous assumptions. The rotational analysis of a few more bands of theA-X system of O₂ ⁺ has now been completed. These studies show that the spin-orbit coupling constantA in theA ² Π _ustate gradually varies with the vibrational quantum numberν and is found to be positive forν⩾6. It has also been observed that the spia-rotation interaction is not negligible in theA ² Π _ustate. The spin splitting constantγ is reported for various vibrational levels of this electronic state.     

tan~2(πηr)型势阱中相对论粒子的束缚态

给出了具有tan2(πηr)型标量势和矢量势的KleinGordon方程和Dirac方程的s波束缚态解,并与无限深球方势阱的情况进行了比较. 关键词： tan~2(πηr)势 KleinGordon方程 Dirac方程 束缚态     

Doppler-limited and atmospheric spectra of the 4-μm ν1 + ν3 combination band of SO2

The combination vibration-rotation ν₁+ν₃ band of SO₂ has been recorded under Doppler-limited and atmospheric conditions with 3 × 10^?4 cm^?1 instrumental resolution using a difference-frequency laser. The spectra are compared to recent theories based on rotational constants from microwave data.     

Au_nAg_m~-(n+m=2～4)负离子团簇光脱附电子谱计算

利用密度泛函理论,通过几何优化和态密度计算了Au_nAg_m^-（n+m=2～4）团簇的光电子光谱,结果显示只有Au₂Ag₂^-团簇的第一个峰发生了0.5eV的红移,而其它团簇的峰位置符合的很好,因此理论计算给出的团簇结构是合理的.