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大家帮忙翻译一下，急用，谢谢! We treat the core states fully relativistically and the valence states scalar relativistically and use angular momenta up to l=8 in the muffin-tin spheres for both the wave functions and charge density in the self-consistent cycles. The energy cutoff for the plane-wave expansion in the interstitial region between the muffin-tin spheres is taken to be 20.25 Ry, and the muffin-tin radii employed are RN=1.4 Bohr for N and RTa=2.47 Bohr for Ta, except for the N interstitials and the Ta3N5 phase where, due to the smaller N-Ta distances，we used RTa=2.10 bohr and RTa=2.2 bohr, respectively.In the calculation of energy differences, we took care to use exactly the same plane-wave cutoff and muffin-tin radii and, as close as possible, k-point samplings. |
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2楼2011-03-10 15:12:22
寂寞倾城(金币+30, 翻译EPI+1): 恩！谢谢你！呵呵 2011-03-10 18:21:15
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We treat the core states fully relativistically and the valence states scalar relativistically and use angular momenta up to l=8 in the muffin-tin spheres for both the wave functions and charge density in the self-consistent cycles. 我们要相对的看待整个活性区（原子核中心）势态以及原子价势态标量，并且让波动函数和电荷密度在自洽周期中使镀锡球体的角动量达到8r.mv. |
3楼2011-03-10 16:16:10
4楼2011-03-10 16:16:36
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The energy cutoff for the plane-wave expansion in the interstitial region between the muffin-tin spheres is taken to be 20.25 Ry, and the muffin-tin radii employed are RN=1.4 Bohr for N and RTa=2.47 Bohr for Ta, except for the N interstitials and the Ta3N5 phase where, due to the smaller N-Ta distances，we used RTa=2.10 bohr and RTa=2.2 bohr, respectively. 我们将能量中断，从而使平面波在镀锡球体的能量达到20.25Ry（里德伯）和其采用N的半径为1.4波尔、Ta的半径为2.47波尔之间的缝隙区域中展开。如果不是因为N间隙原子与Ta3N5分子内的N与Ta之间的距离较小，我们就会使用Ta的半径分别为2.10波尔和2.2波尔。 |
5楼2011-03-10 16:42:03
6楼2011-03-10 16:48:01
7楼2011-03-10 16:49:31
