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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. 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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2Â¥2011-03-10 12:25:22
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ÎÒÃǶԺËÐĹú¼ÒÍêÈ«relativisticallyºÍ¼ÛÖÝrelativisticallyºÍʹÓýÇmomenta±êÁ¿,muffin-tin,ÎÒÊÇ8ÄêÀ´µÄÁìÓòºÍ×°Ò©ÃܶȲ¨º¯ÊýÔÚ×ÔÇ¢³¡ÖÜÆÚ¡£ ½ØÖ¹µÄÄÜÁ¿Îª¸ø·É»ú²¨ÀËÀ©ÕŵÄÇòÌåmuffin-tin¼äÖʼ䲿λ¾Í±»µ±×÷Êǵ±´ú20.25,²ÉÓÃmuffin-tin°ë¾¶µÄRN´úÂë= 1.4²¨¶ûµªÖ®= 247²¨¶ûΪÖú½Ì,³ýÁËN interstitialsºÍTa3N5µÄ½×¶Î,ÔÚÕâ¸ö½×¶ÎÖÐ,ÓÉÓÚ¾àÀë,ÎÒÃÇʹÓÃСN-TaµÈ= 2.10²¨¶ûÖ®= 220²¨¶û,·Ö±ð¡£ÔÚ¼ÆËãÕÕ¹ËÄÜÁ¿²»Í¬,ÎÒÃÇʹÓÃÏàͬµÄ¸ø·É»ú²¨ÀËÐÞ¼ôºÍmuffin-tin°ë¾¶,¾¡¿ÉÄܽüµÄµØ·½,k-pointÈ¡Ñù¡£
3Â¥2011-03-10 12:26:59
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Originally posted by ½¿½¿jiaojiao at 2011-03-10 12:26:59:
ÎÒÃǶԺËÐĹú¼ÒÍêÈ«relativisticallyºÍ¼ÛÖÝrelativisticallyºÍʹÓýÇmomenta±êÁ¿,muffin-tin,ÎÒÊÇ8ÄêÀ´µÄÁìÓòºÍ×°Ò©ÃܶȲ¨º¯ÊýÔÚ×ÔÇ¢³¡ÖÜÆÚ¡£ ½ØÖ¹µÄÄÜÁ¿Îª¸ø·É»ú²¨ÀËÀ©ÕŵÄÇòÌåmuffin-tin¼äÖʼ䲿λ¾Í±»µ±×÷Êǵ± ...

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4Â¥2011-03-10 12:40:30
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hehexiaotu

½ð³æ (СÓÐÃûÆø)


¼ÅįÇã³Ç(½ð±Ò+20, ·­ÒëEPI+1): 2011-03-10 18:23:52
ÎÒÃǽ«ºËÐÄ״̬Óë¼Û̬±êÁ¿ÊÓΪÍêÈ«Ïà¶ÔÐԵģ¬ÎªÁËÈò¨¶¯º¯ÊýºÍµçºÉÃܶȴﵽ×ÔÇ¢ÖÜÆÚ£¬Ê¹¸âÄ£ÇòÌåµÄ½Ç¶¯Á¿´ïµ½l=8¡£Æ½Ã沨չ¿ª·¨ÔÚ¸âÄ£ÇòÌå´ïµ½20.25RyºÍ¸âÄ£°ë¾¶N±»ÉèΪRN=1.4²¨¶û¡¢TaÉèΪRta=2.47²¨¶ûÖ®¼äµÄ¼äÖÊÆÚÄÜÁ¿Öжϣ¬¼ä϶µÄNºÍTa3N5½×¶Î£¬ÓÉÓÚÐèÒª½ÏСµÄN-Ta¾àÀ룬ÎÒÃÇ·Ö±ðÉèRTA=2.10²¨¶ûºÍRta=2.2²¨¶û¡£¶ÔÓÚÄÜÔ´Æ«²îµÄ¼ÆË㣬ӦעÒ⾫ȷµÄʹÓÃÆ½Ã沨ÇжϺ͸âÄ£°ë¾¶²¢¾¡¿ÉÄܵĽӽü³éÑùµÄµ¯ÐÔ¼«ÏÞ¡£
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