| 查看: 1227 | 回复: 4 | |||
| 本帖产生 1 个 翻译EPI ，点击这里进行查看 | |||
[交流]
翻译
|
|||
| 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. |
回复此楼» 猜你喜欢
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有3人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有3人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有3人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有3人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有4人回复
-
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急
已经有3人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有3人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有3人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有3人回复
-
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急
已经有3人回复
2楼2011-03-10 12:25:22
| 我们对核心国家完全relativistically和价州relativistically和使用角momenta标量,muffin-tin,我是8年来的领域和装药密度波函数在自洽场周期。 截止的能量为给飞机波浪扩张的球体muffin-tin间质间部位就被当作是当代20.25,采用muffin-tin半径的RN代码= 1.4波尔氮之= 247波尔为助教,除了N interstitials和Ta3N5的阶段,在这个阶段中,由于距离,我们使用小N-Ta等= 2.10波尔之= 220波尔,分别。在计算照顾能量不同,我们使用相同的给飞机波浪修剪和muffin-tin半径,尽可能近的地方,k-point取样。 |
3楼2011-03-10 12:26:59
4楼2011-03-10 12:40:30
5楼2011-03-10 14:36:26
