Communications in Theoretical Physics
By means of both a theory for pressure-induced shifts (PS) of energy spectra and a theory for shifts of energy spectra due to electron-phonon interaction (EPI), the 'pure electronic' PS and the PS due to EPI of R-1 line, R-2 line, and U band of GSGG:Cr3+ at 300 K have been calculated, respectively. The calculated results are in good agreement with all the experimental data. Their physical origins have also been explained. It is found that the mixing-of degree \t(2)(2)(T-3(1))e(4)T(2)> and \t(2)(3) 2E> base-wavefunctions in the wavefunctions of R-1 level of GSGG:Cr3+ at 300 K is remarkable under normal pressure, and the mixing-degree rapidly decreases with increasing pressure. The change of the mixing-degree with pressure plays a key role not only for the 'pure electronic' PS of R-1 line and R-2 line but also the PS of R-1 line and R-2 line due to EPI. The pressure-dependent behaviors of the 'pure electronic' PS of R-1 line (or R-2 line) and the PS Of R-1 line (or R-2 line) due to EPI are quite different. It is the combined effect of them that gives rise to the total PS of R-1 line (or R-2 line). In the range of about 15 kbar similar to 45 kbar, the mergence and/or order-reversal between t(2)(2)(T-3(1))e(4)T(2) levels and t(2)(32)T(1) levels take place, which cause the fluctuation of the rate of PS for t(2)(2)(T-3(1))e(4)T(2) (or t(2)(3) T-2(1)) with pressure. At 300 K, both the temperature-dependent contribution to R-1 line (or R-2 line or U band) from EPI and the temperature-independent one are important.
关键词:
high-pressure effect;spin-orbit interaction;electron-phonon;interaction;d orbital;coupling between t(2)(2)(3T(1))e(4)T(2) and;t(2)(32)E;tunable laser crystal;theoretical calculations;temperature-dependence;thermal broadenings;garnet crystals;cr3+ ions;r-line;cr-3+;luminescence;ruby;spectroscopy
伏晓国
,
刘柯钊
,
汪小琳
,
柏朝茂
,
赵正平
,
蒋春丽
金属学报
采用X射线光电子能谱(XPS)分析研究了298 K时O2在金属U和U Nb合金清洁表面的原位吸附过程,作为对照还研究了在纯Nb表面的吸附.吸附各阶段XPS图谱的变化揭示了O2在U,Nb和U-Nb合金表面的吸附将导致UO2,NbO和Nb2O5等多种产物形成定量分析表明,O2在U和U-Nb合金表面的饱和吸附量大约分别为45 L和40 L(1 L=L33x10-4Pa.s),而O2在金属Nb上的饱和吸附量仅约为10 L.
关键词:
合金
,
null
,
null
伏晓国
,
刘柯钊
,
汪小琳
,
柏朝茂
,
赵正平
,
蒋春丽
金属学报
doi:10.3321/j.issn:0412-1961.2001.06.004
采用X射线光电子能谱(XPS)分析研究了298 K时O2在金属U和U Nb合金清洁表面的原位吸附过程,作为对照还研究了在纯Nb表面的吸附.吸附各阶段XPS图谱的变化揭示了O2在U,Nb和U-Nb合金表面的吸附将导致UO2,NbO和Nb2O5等多种产物形成定量分析表明,O2在U和U-Nb合金表面的饱和吸附量大约分别为45 L和40 L(1 L=L33x10-4Pa@s),而O2在金属Nb上的饱和吸附量仅约为10 L.
关键词:
O2
,
U
,
U-Nb合金
,
表面吸附
,
X射线光电子谱
Computer Physics Communications
Based on a detailed check of the LDA + U and GGA + U corrected methods, we found that the transition energy levels depend almost linearly on the effective U parameter. GGA + U seems to be better than LDA + U, with effective U parameter of about 5.0 eV. However, though the results between LDA and GGA are very different before correction, the corrected transition energy levels spread less than 0.3 eV. These more or less consistent results indicate the necessity and validity of LDA + U and GGA + U correction. (C) 2012 Elsevier B.V. All rights reserved.
关键词:
Band-gap problems;LDA plus U and GGA plus U;ZnO;First-principles;augmented-wave method
张军
,
孙学峰
,
赵霞
,
李晓光
低温物理学报
doi:10.3969/j.issn.1000-3258.1999.04.010
本文研究了Hg0.7Cr0.3Sr2Ca2Cu3Oy, HgBa2Ca2Cu2.9Re0.1Oy, HgSr2Ca3Cu3.8}Re0.2Oy的磁性,发现Re的掺入会改变U-J关系.由驰豫测量结果分析得到Hg(Re)-1223,Hg(Re)-1234具有对数钉扎势U=U0H-nln(Jc0/J),其中对Hg(Re)-1223在20K～60K范围里U0和Jc0近似与温度无关; 对Hg(Re)-1234,U0和Jc0与磁场和温度有关.而Hg-1223具有幂次方钉扎势U=U0(Jc0/J)μ.另外,由磁化曲线M(H)的测量得到临界电流密度随磁场的变化关系.结果表明Hg(Re)-1223在20K～90K、Hg(Re)-1234在20K～70K的温度范围内,临界电流密度随磁场的变化关系均可以用由对数钉扎势得出的Jc(H)关系很好地描述.我们认为Re掺入引起的体系的各向异性的减小和岛状钉扎中心,使得材料钉扎能力增强并引起U-J关系的变化.
关键词:
