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MgB2状态方程的第一原理计算 总被引:3,自引:3,他引:0
利用基于局域密度近似框架下的第一原理平面波方法, 结合HGH型相对论分析赝势, 对MgB2的晶格参数和状态方程进行了计算,所得结果与实验值及其他理论得到的计算值相符合. 相似文献
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利用全势线性muffin-tin轨道(FP-LMTO)方法, 结合在密度泛函理论框架下的广义梯度近似, 研究了六角密堆积结构超导体MgB2的晶格参数, 弹性常数, 以及体积模量及其对压强的微分. 计算结果显示当晶格参数c和a的比率c/a大约为1.138时, MgB2的结构最稳定.本文所得到的计算结果与实验值及其他作者利用不同方法得到的计算值相符合. 相似文献
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铀的弹性、能带结构和光学常数的第一性原理计算 总被引:1,自引:1,他引:0
采用密度泛函理论,赝势平面波方法计算了金属铀a相的晶体结构,弹性常数,体模量,电子能带结构和光学常数(折射率n和消光系数k)等.其中,铀的晶格参数,弹性常数和体模量等与实验及其它第一性原理计算结果十分吻合.计算得到了铀的光学常数,与实验结果作了对比并进行了分析说明. 相似文献
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利用平面波赝势密度泛函理论研究了AuCu3的结构性质,得到了晶格常数a、体弹模量B0、体弹模量对压强的一阶导数B'0,计算结果与实验值相吻合.通过准谐德拜模型成功地获得了高温高压下Au-Cu3的状态方程、热膨胀系数、热容及德拜温度. 相似文献
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利用平面波赝势密度泛函理论研究了AuCu3的结构性质,得到了晶格常数a、体弹模量 、体弹模量对压强的一阶导数 ,计算结果与实验值相吻合。通过准谐德拜模型成功地获得了高温高压下AuCu3的状态方程、热膨胀系数、热容及德拜温度。 相似文献
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利用第一性原理平面波赝势密度泛函理论研究TiO2的结构,其零温零压下的晶格常数和常温下的体弹模量及其对压强的一阶导数的计算结果与实验值和其他理论计算结果相符.通过准谐德拜模型,获得了相对晶格常数、相对体积、体弹模量、热膨胀系数、热容与温度和压强的关系. 相似文献
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Manipulating coupling state and magnetism of Mn-doped ZnO nanocrystals by changing the coordination environment of Mn via hydrogen annealing 下载免费PDF全文
Mn-doped ZnO nanocrystals are synthesized by a wet chemical route and treated in H_2/Ar atmosphere with different H_2/Ar ratios.It is found that hydrogen annealing could change the coordination environment of Mn in ZnO lattice and manipulate the magnetic properties of Mn-doped ZnO.Mn ions initially enter into interstitial sites and a Mn~(3+)O_6 octahedral coordination is produced in the prepared Mn-doped ZnO sample,in which the nearest neighbor Mn~(3+) and O~2 ions could form a Mn~(3+)-O~(2-)-Mn~(3+) complex.After H_2 annealing,interstitial Mn ions can substitute for Zn to generate the Mn~(2+)O_4tetrahedral coordination in the nanocrystals,in which neighboring Mn~(2+) ions and H atoms could form a Mn~(2+)-O~(2-)-Mn~(2+)complex and Mn-H-Mn bridge structure.The magnetic measurement of the as-prepared sample shows room temperature paramagnetic behavior due to the Mn~(3+)-O~(2-)-Mn~(3+) complex,while the annealed samples exhibit their ferromagnetism,which originates from the Mn-H-Mn bridge structure and the Mn-Mn exchange interaction in the Mn~(2+)-O~(2-)-Mn~(2+)complex. 相似文献
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利用发射光谱研究脉冲电晕放电中的自由基 总被引:12,自引:2,他引:10
利用发射光谱技术在大气压下测量了以氮气为载气的不饱和水蒸气体系针-板式正脉冲电晕放电产生的OH(A^2∑→X^2Ⅱ0—O)自由基和O(3p^5P→3s^5S^02777.4nm),Ha(3P→2S 656.3nm)活性原子的发射光谱,并由N2(C^3Ⅱu→B^3Ⅱg)的△v=-3和△v=-4振动带序发射光谱强度计算得出N2(C,v)的相对振动布居及其振动温度,进而采用高斯分布拟合准确地求出了N2(C^3Ⅱu→B^3Ⅱg)的△v= 1振动带序发射光谱强度,从而可以由N2(C^3Ⅱu→B^3Ⅱg)的△v= 1振动带序与OH(A^2∑→X^2Ⅱ0—0)的重叠发射光谱中准确求出OH(A^2∑→X^2Ⅱ0—0)自由基的发射光谱强度。由发射光谱强度得到了激发态OH(A^3∑)自由基和O(3p^5P),Ha(3P)活性原子的布居。还研究了激发态OH(A^2∑)自由基和O(3p^5P),Ha(3P)活性原子的布居随放电电压和放电频率的变化以及氧气对激发态OH(A^2∑)自由基和O(3p^5P),Ha(3P)活性原子布居的影响。 相似文献
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Sub-dekahertz ultraviolet spectroscopy of 199Hg+ 总被引:1,自引:0,他引:1
Rafac RJ Young BC Beall JA Itano WM Wineland DJ Bergquist JC 《Physical review letters》2000,85(12):2462-2465
Using a laser that is frequency locked to a Fabry-Perot etalon of high finesse and stability, we probe the 5d(10)6s (2)S(1/2)(F = 0)<-->5d(9)6s(2) (2)D(5/2)(F = 2) Deltam(F) = 0 electric-quadrupole transition of a single laser-cooled 199Hg+ ion stored in a cryogenic radio-frequency ion trap. We observe Fourier-transform limited linewidths as narrow as 6.7 Hz at 282 nm ( 1.06x10(15) Hz), yielding a line Q approximately 1.6x10(14). We perform a preliminary measurement of the 5d(9)6s(2) (2)D(5/2) electric-quadrupole shift due to interaction with the static fields of the trap, and discuss the implications for future trapped-ion optical frequency standards. 相似文献
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To investigate the effect of preferential solvation the ultrasonic attenuation (2-50 MHz) and velocities (3 MHz) of ZnCl(2) and 2-chloroacetamide (ClCH(2)CONH(2)) in water and its quasi-binary mixtures with the ratio (ZnCl(2)+ClCH(2)CONH(2)):H(2)O=1:55 at 298.15 K have been measured. The creation of specific complexes in the ClCH(2)CONH(2)-H(2)O-ZnCl(2) system have a relaxational character which, within the measurements of ultrasonic absorption in the frequency range 2-50 MHz, have been observed. On the base of these properties the kinetic and dynamic parameters of the observed relaxation have been calculated. To bring into relief the influence of Cl atom in the 2-chloroacetamide molecules for complexation process it has been investigated also the system AA-H(2)O-ZnCl(2). The next step of searching was to investigate the system of CHAA-H(2)O-ZnBr(2), to reduce the influence of Cl atom within ZnCl(2) molecule at the complexation process. The main aim of presented study was to investigate the possibility of complexation in the aqueous solutions of ZnCl(2) with the part of 2-ClCH(2)CONH(2) (CHAA). With regard of big complexing ability of zinc, there exist a theoretical possibility of attachment CHAA to the inner coordination sphere of zinc through chloride atom. There can create here outer-sphere as well as inner-sphere complexes. As a results the observed relaxation processes have been attributed to creation and disintegration the following complexes: Zn(H(2)O)(2)(CHAA)(4)(2+) and Zn(2+)(H(2)O)(3)(CHAA)Cl(2)(-). 相似文献
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The cesium 6(2)S(1/2) scalar dipole polarizability alpha(0) has been determined from the time-of-flight of laser cooled and launched cesium atoms traveling through an electric field. We find alpha(0)=6.611+/-0.009 x 10(-39) C m(2)/V=59.42+/-0.08 x 10(-24) cm(3)=401.0+/-0.6a(3)(0). The 0.14% uncertainty is a factor of 14 improvement over the previous measurement. Values for the 6(2)P(1/2) and 6(2)P(3/2) lifetimes and the 6(2)S(1/2) cesium-cesium dispersion coefficient C6 are determined from alpha(0) using the procedure of Derevianko and Porsev [Phys. Rev. A 65, 053403 (2002)]]. 相似文献
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Kojima Y Fujita T Ona EP Matsuda H Koda S Tanahashi N Asakura Y 《Ultrasonics sonochemistry》2005,12(5):359-365
Sonochemical degradation of MCPA ((4-chloro-2-methylphenoxy) acetic acid) in dilute aqueous solutions was studied using ultrasound with a frequency of 500 kHz. The effect of gas atmosphere on MCPA degradation was investigated in nitrogen (N(2)), air (O(2)/N(2)), oxygen (O(2)), argon (Ar) and Ar/O(2) (60/40% v/v) atmospheres. For sonochemical degradation of MCPA in N(2), air (O(2)/N(2)), O(2) and Ar atmospheres, the rate enhancement of MCPA decomposition by sonolysis was found to be more effective in an O(2)-enriched atmosphere compared to Ar atmosphere. It was considered that a higher amount of oxidants was formed in a higher O(2) partial pressure, which accelerated MCPA decomposition in a radical reaction system. On the other hand, both dechlorination and total organic carbon (TOC) removal rates were higher in Ar atmosphere, compared to those in O(2)/N(2) atmosphere. It was found that, MCPA was most effectively decomposed by sonication in Ar/O(2) (60/40% v/v) atmosphere, with higher rates of decomposition, dechlorination and TOC removal. 相似文献
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Setzer KD Fink EH Alekseyev AB Liebermann HP Buenker RJ 《Journal of Molecular Spectroscopy》2001,206(2):181-197
Gas-phase emission spectra of the hitherto unknown free radical TeLi have been measured in the NIR range with a Fourier-transform spectrometer. The emissions were observed from a fast flow system in which tellurium vapor in argon carrier gas was passed through a microwave discharge and mixed with lithium vapor in an observation tube. Two systems of blue-degraded bands were measured at high spectral resolution in the ranges 8000-9000 and 5700-6700 cm(-1) and vibrational and rotational analyses were performed. In order to aid in the analysis of the experimental data, a series of relativistic configuration interaction calculations has been carried out to obtain potential curves for the low-lying states of TeLi and the isovalent TeH and also electric dipole transition moments connecting them. As in the TeH system, the ground state of TeLi is found to be X(2)Pi(i), but with a remarkably smaller spin-orbit splitting. The TeLi calculations indicate a strongly bound A(2)Sigma(+) state, while in TeH the analogous state is computed to lie significantly higher at approximately 32 000 cm(-1), and it is strongly predissociated. Based on the theoretical analysis, the observed TeLi band systems are assigned to the transitions A(2)Sigma(+)(A1/2)-->X(1)(2)Pi(3/2)(X(1)3/2) and A(2)Sigma(+)(A1/2)-->X(2)(2)Pi(1/2)(X(2)1/2). Analysis of the spectra has yielded the molecular constants (in cm(-1)) X(1)(2)Pi(3/2):omega(e)=457.49(3), omega(e)x(e)=2.482(9), B(0)=0.408908(8); X(2)(2)Pi(1/2): T(e)=2353.44(3), omega(e)=456.28(4), omega(e)x(e)=2.635(8), B(0)=0.414954(8), p(0)=1.00637(4); A(2)Sigma(+): T(e)=8574.64(2), omega(e)=437.81(3), omega(e)x(e)=2.581(8), B(0)=0.423903(8), p(0)=-0.19915(2), where the numbers in parentheses are the standard deviations of the parameters. Comparison of the isovalent TeLi and TeH systems emphasizes that the difference in bonding character (ionic in TeLi vs covalent in TeH) is responsible for qualitative differences in the electronic spectra of these two molecules. Copyright 2001 Academic Press. 相似文献
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Singh M Venkatasubramanian R Gopal S Balasubramanian TK 《Journal of Molecular Spectroscopy》2000,199(1):40-53
The 0-1 band (4271.3 ?) of the B(2)Sigma(+)-X(2)(2)Pi(3/2) transition, the 0-6 band (4275 ?) of the H(2)Pi(3/2)-X(2)(2)Pi(3/2) transition, the 0-0 band (3776.2 ?) of the B(2)Sigma(+)-X(1)(2)Pi(1/2) transition, and the 2-0 (3251.3 ?) as well as the 3-0 (3194.2 ?) bands of the C(2)Sigma(-)-X(1)(2)Pi(1/2) transition of SbO have been photographed at high resolution using the single isotope of antimony (121)Sb. An unambiguous analysis of the rotational structure of all these bands has been carried out for the first time. The magnitude and sign of the Lambda doubling constant p(0) of the X(1)(2)Pi(1/2) state have been determined and as a result of that, the symmetry of the C state has been uniquely identified as C(2)Sigma(-). Accurate rotational constants of all the states involved have been determined by a global linear least-squares fit. Copyright 2000 Academic Press. 相似文献
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Enhancement of electroluminescent properties of organic optoelectronic integrated device by doping phosphorescent dye 下载免费PDF全文
Organic optoelectronic integrated devices(OIDs) with ultraviolet(UV) photodetectivity and different color emitting were constructed by using a thermally activated delayed fluorescence(TADF) material 4, 5-bis(carbazol-9-yl)-1, 2-dicyanobenzene(2 CzPN) as host. The OIDs doping with typical red phosphorescent dye [tris(1-phenylisoquinoline)iridium(Ⅲ), Ir(piq)_3], orange phosphorescent dye {bis[2-(4-tertbutylphenyl)benzothiazolato-N,C~(2')]iridium(acetylacetonate),(tbt)_2 Ir(acac)}, and blue phosphorescent dye [bis(2, 4-di-fluorophenylpyridinato)-tetrakis(1-pyrazolyl)borate iridium(Ⅲ), FIr6] were investigated and compared. The(tbt)_2 Ir(acac)-doped orange device showed better performance than those of red and blue devices, which was ascribed to more effective energy transfer. Meanwhile, at a low dopant concentration of 3 wt.%, the(tbt)_2 Ir(acac)-doped OIDs showed the maximum luminance, current efficiency, power efficiency of 70786 cd/m~2, 39.55 cd/A, and 23.92 lm/W, respectively, and a decent detectivity of 1.07 × 10~(11) Jones at a bias of -2 V under the UV-350 nm illumination. This work may arouse widespread interest in constructing high efficiency and luminance OIDs based on doping phosphorescent dye. 相似文献