英语翻译Comparingtheresultswithdataofrecentmeasurementsorotherfirst-principlescalculations,wefindexcellentagree¬ment(cf.TableI).ForZnOthewurtziteground-stateandtheNaCl(andCsCl)high-pressurephasesareconfirmedbyex

Question

英语翻译
Comparing the results with data of recent measurements or other first-principles calculations,we find excellent agree¬ment (cf.Table I).For ZnO the wurtzite ground-state and the NaCl (and CsCl) high-pressure phases are confirmed by ex¬perimental studies28,29,33,38,39 and other ab initio calculations.25,28,29,38,39 Experimental results for the rocksalt ground state of MgO24 and CdO27 exist,as well as other calculations for the equilibrium structure25-27,34 and the high-pressure phase (CsCl).25,34 In the case of CdO also the CsCl structure has been studied experimentally.40
Our computed lattice parameters for the CdO polymorphs show excellent agreement,in particular compared with the results of Jaffe et al.25 These authors also use a DFT-GGA scheme but expand the wave functions in localized orbitals of Gaussian form.However,also the agreement with values from other computations is excellent.Most of them use a DFT-LDA scheme which tends to an overbinding effect,i.e.,too small lattice constants,too large bulk moduli,and too large binding energies.The overestimation of the binding energies of ZnO polymorphs in Ref.31 is probably a conse¬quence that non-spin-polarized atomic energies have been substracted.
The DFT-GGA scheme we used tends to underestimate slightly the bonding in the considered group-II oxide poly¬morphs.This underestimation results in an overestimation of the lattice constants of about 1%.In the case of the c-lattice constants of w-ZnO and the a0 constant of rs-CdO this dis¬crepancy increases to roughly 2%.Also our calculated bulk moduli are always smaller than the experimental ones,which may be due to the mentioned underestimation.Besides the limitation of the computations we cannot exclude that sample-quality problems play a role for these discrepancies.For rs-MgO,w-ZnO,and rs-CdO the computed binding en¬ergies are close to the measured ones.The theoretical under¬estimation only amounts to 1,5,or 7%,which are small deviations.

Answer 1

貌似是要翻译成中文吧.
我用有道翻译的.O(∩_∩)O~
比较结果和数据的最近的测量或其他采用计算,我们发现优秀同意修理翼(cf).表I).在wurtzite基态和纳米氧化锌为氯化钠,因而)高压阶段(确认前静脉studies28,29,33,38,39试验和其他自始calculations.25,28,29,38,39实验结果的rocksalt基态的MgO24和CdO27存在,以及其他的计算structure25 - 27,34均衡和高压阶段(中海集运).25,34抵押债权的情况也进行了研究experimentally.40中海集运结构
我们的计算网格参数显示之变羊吻合得很好,特别是与试验结果进行了对比分析,并在此基础Jaffe等.al.25也使用DFT-GGA计画,扩大了波函数在局部轨道的状态.高斯然而,来自其他计算与价值观是优秀的.他们中的大多数人使用DFT-LDA方案以一个overbinding效应,即太小,太大,太大体积异物绑定的能量.对能量的overestimation氧化锌变羊在裁判.31可能是一个conse quence个别原子的能量,non-spin-polarized已经substracted.
我们使用的DFT-GGA方案,往往低估了轻微的考虑group-II结合氧化聚类的变种.这个数字overestimation导致晶格常数的1%左右.在这个案例中,c-lattice常数的w-ZnO不变的rs-CdO a0 crepancy这个别增加到大约2%.我们的计算分析也总是小于大部分实验,这可能是由于提到过低.除了限制的计算问题,sample-quality我们不能排除对这些差异中起着重要的作用.为rs-MgO,w-ZnO,rs-CdO计算绑定隐静脉ergies与实测值相当接近.这个理论在个别的估计达1、5、或为7%,而小偏差.