²é¿´: 2149  |  »Ø¸´: 11

¹Â°ÁÒþÕß

ľ³æ (ÖøÃûдÊÖ)

[½»Á÷] Vasp+BoltzTrap Àý×ÓAl ºÍ Bi2Te3,½á¹û²î±ð±È½Ï´ó¡£ÇëÓо­ÑéµÄǰ±²ÃÇÖ¸½ÌÒ»ÏÂ

×î½ü¸Õ¸Õ¿ªÊ¼ÓÃBoltzTrap. ÏÈÔËÐÐÁËÀý×ÓAl ºÍBi2Te3£¬µ«Êǽá¹û²î±ð½Ï´ó
      Ê×ÏÈÎÒ˵һÏÂÎҵļÆË㣬ÎҰѸøµÄÀý×ÓÖеÄAl.struct ºÍ Bi2Te3.struct ·Ö±ðת»¯³ÉvaspËùÐèµÄPOSCAR£¬È»ºóAlÓà 50*50*50 µÄkµã½øÐÐÁË×ÔÇ¡ÔËËã¡£Bi2Te3ÓõÄKµãÊÇ 33*33*3£¬ È»ºóÓÃBoltzTraPÖиøµÄС³ÌÐò½«Æä½á¹ûת»¯ÎªBoltzTraPËùÐèµÄcase.intrace case.energy case.struct,È»ºóÔËÐÐBoltzTraP£¬ÔÚ½«ÔËÐеĽá¹ûÌáÈ¡300KµÄ²¿·ÖÓëÖ®¸øµÄ½á¹û×ö±È½Ï£¬·¢ÏÖ²î±ðºÜ´ó£¬ÎªÁË·ÀÖ¹Æä½á¹¹·¢Éú±ä»¯£¬ÎÒÖ±½ÓÓÃÀý×ÓÖеĽṹ×öÁËÒ»²½×ÔÇ¢£¬¶øÃ»ÓÐÓÅ»¯£¬¸Ð¾õûÓÐÈκεĴíÎó£¬ÎªÊ²Ã´½á¹û²»ºÃÄØ£¿°Ù˼²»µÃÆä½â¡£»¹ÓÐÎÒ¾õµÃBi2Te3µÄ½á¹ûºÍÀý×ÓÖиøµÄÊý¾ÝÇ¡ºÃÊÇ2±¶¹ØÏµ£¬´ó¼ÒÓÐûÓÐÓöµ½¹ýÕâÖÖÇé¿öµÄ£¿

    ÏÂÃæÊÇÎÒÊý¾ÝµÄ±È½Ï½á¹û£º
   

  
  Õâ¸öÊÇÎÒ¼ÆËãµÃµ½µÄBi2Te3µÄ½á¹û£º
Vasp+BoltzTrap Àý×ÓAl ºÍ Bi2Te3,½á¹û²î±ð±È½Ï´ó¡£ÇëÓо­ÑéµÄǰ±²ÃÇÖ¸½ÌÒ»ÏÂ
my results.jpg
  Bi2Te3Àý×ÓÖиøµÄ½á¹û
Vasp+BoltzTrap Àý×ÓAl ºÍ Bi2Te3,½á¹û²î±ð±È½Ï´ó¡£ÇëÓо­ÑéµÄǰ±²ÃÇÖ¸½ÌÒ»ÏÂ-1
ref.jpg

ÎÒ¼ÆËãAlµÄ½á¹û(ºÚÉ«ÊÇÎÒ¼ÆËãµÄ½á¹û£¬ºìÉ«ÊÇÀý×ÓÖеÄÊý¾Ý)£º
Vasp+BoltzTrap Àý×ÓAl ºÍ Bi2Te3,½á¹û²î±ð±È½Ï´ó¡£ÇëÓо­ÑéµÄǰ±²ÃÇÖ¸½ÌÒ»ÏÂ-2
Graph5.jpg



Ï£ÍûÓо­ÑéµÄǰ±²³æÓÑÖ¸½Ì£¡
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

Boltztrapר¼­

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

×Ô¼ºÑ¡µÄ·¼´Ê¹ÊÇÅÀÒ²ÒªÅÀÏÂÈ¥£¡
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

kczhang

Òø³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
¹Â°ÁÒþÕß: ½ð±Ò+10, ¶àлָµ¼ 2015-06-04 22:03:38
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£¡£ 2015-08-11 11:44:19
Äã¿´¿´ÄãµÄboltrapÀïÃæµÄÊäÈëÎļþcase.intrace²ÎÊýÊÇ·ñÕýÈ·£¬Èç·ÑÃ×Äܼ¶£¬µç×ÓÊýµÈµÈ£¬Ñϸñ°´ÕÕËüµÄÒªÇóÀ´£¬´ËÍ⣬Äã×ÔÇ¢µÄʱºò×îºÃʹÓÃIsmear=-5£¬ÕâÑùµÃµ½µÄ½á¹û±È½Ï׼ȷ
¾ý×Ó²ØÆ÷ÓÚÉí£¬´ýʱ¶ø¶¯
9Â¥2015-05-31 21:23:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaozhibin

Í­³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
9Â¥: Originally posted by kczhang at 2015-05-31 21:23:01
Äã¿´¿´ÄãµÄboltrapÀïÃæµÄÊäÈëÎļþcase.intrace²ÎÊýÊÇ·ñÕýÈ·£¬Èç·ÑÃ×Äܼ¶£¬µç×ÓÊýµÈµÈ£¬Ñϸñ°´ÕÕËüµÄÒªÇóÀ´£¬´ËÍ⣬Äã×ÔÇ¢µÄʱºò×îºÃʹÓÃIsmear=-5£¬ÕâÑùµÃµ½µÄ½á¹û±È½Ï׼ȷ

ÄÇÇëÎÊΪʲô VASP ºÍ wien2K Á½¸öËã³öÀ´µÄ·ÑÃ×Äܼ¶ºÍµç×ÓÊý ²î¾àºÃ´ó°¡£¿£¿
¼ÓÓÍŬÁ¦£¬¼á³ÖÅÀÐеÄСÎÚ¹ê
11Â¥2015-11-09 05:39:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

¹Â°ÁÒþÕß

ľ³æ (ÖøÃûдÊÖ)

Ϊɶ ûÓÐÈ˻ظ´£¿

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

×Ô¼ºÑ¡µÄ·¼´Ê¹ÊÇÅÀÒ²ÒªÅÀÏÂÈ¥£¡
2Â¥2015-05-27 21:46:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¹Â°ÁÒþÕß

ľ³æ (ÖøÃûдÊÖ)

Çó°ïÖú Çó°ïÖú
×Ô¼ºÑ¡µÄ·¼´Ê¹ÊÇÅÀÒ²ÒªÅÀÏÂÈ¥£¡
3Â¥2015-05-27 22:54:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ljw4010

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

4Â¥2015-05-28 09:13:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ljw4010

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

Сľ³æ´ÓÍ·ÅɽÌÖ÷

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Ôõôһ´Î·¢ÁËÁ½¸öÌû×Ó£¿
²»ÒªËµ»°
5Â¥2015-05-28 09:14:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaochong8693

ľ³æÖ®Íõ (ÎÄ̳¾«Ó¢)

Ϊ¥Ö÷ÁôÏÂÂúÂúµÄ×£¸£
×£¸£Â¥Ö÷ºÍ¸÷λ³æÓÑ Ò»ÇÐ˳Àû£¡
6Â¥2015-05-28 09:28:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¹Â°ÁÒþÕß

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by ljw4010 at 2015-05-28 09:14:19
Ôõôһ´Î·¢ÁËÁ½¸öÌû×Ó£¿

ÅÂÈË¿´²»µ½
×Ô¼ºÑ¡µÄ·¼´Ê¹ÊÇÅÀÒ²ÒªÅÀÏÂÈ¥£¡
7Â¥2015-05-28 15:40:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¹Â°ÁÒþÕß

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by xiaochong8693 at 2015-05-28 09:28:57
Ϊ¥Ö÷ÁôÏÂÂúÂúµÄ×£¸£
×£¸£Â¥Ö÷ºÍ¸÷λ³æÓÑ Ò»ÇÐ˳Àû£¡

¶àл
×Ô¼ºÑ¡µÄ·¼´Ê¹ÊÇÅÀÒ²ÒªÅÀÏÂÈ¥£¡
8Â¥2015-05-28 15:40:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ouyangyulou

Òø³æ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Ëͺ컨һ¶ä
ÒýÓûØÌû:
2Â¥: Originally posted by ¹Â°ÁÒþÕß at 2015-05-27 21:46:20
Ϊɶ ûÓÐÈ˻ظ´£¿

ÄãºÃ£¬ÇëÎÊÄãµÄÎÊÌâ½â¾öÁËÂð£¿ÎÒÒ²Óöµ½ÁËһЩÎÊÌ⣬ÏëÇë½ÌÇë½Ìǰ±²Äã
´´Ð¡¢Ë¼Â·¾ö¶¨³ö·
10Â¥2015-08-08 16:02:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ¹Â°ÁÒþÕß µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 286Çóµ÷¼Á +10 Faune 2026-03-21 10/500 2026-03-21 23:34 by 314126402
[¿¼ÑÐ] ÉúÎïѧµ÷¼Á +3 Surekei 2026-03-21 3/150 2026-03-21 18:31 by ѧԱ8dgXkO
[»ù½ðÉêÇë] ѧУÒѾ­Ìá½»µ½NSFC£¬»¹ÄÜÐÞ¸ÄÂ𣿠40+4 babangida 2026-03-19 9/450 2026-03-21 16:12 by babangida
[¿¼ÑÐ] ²ÄÁÏѧѧ˶080502 337Çóµ÷¼Á-Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ +4 ˳˳˳mr 2026-03-18 5/250 2026-03-21 10:22 by luoyongfeng
[¿¼ÑÐ] 083200ѧ˶321·ÖÒ»Ö¾Ô¸ôßÄÏ´óѧÇóµ÷¼Á +3 innocenceF 2026-03-17 3/150 2026-03-21 02:35 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á +3 Ma_xt 2026-03-17 3/150 2026-03-21 02:05 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ£¬080502£¬354·ÖÇóµ÷¼Á +5 ÊØºòϦÑôCF 2026-03-18 5/250 2026-03-21 01:06 by JourneyLucky
[¿¼ÑÐ] 22408 344·Ö Çóµ÷¼Á Ò»Ö¾Ô¸ »ªµç¼ÆËã»ú¼¼Êõ +4 solanXXX 2026-03-20 4/200 2026-03-20 23:49 by alg094825
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁÏÇóµ÷¼Á£¬×Ü·Ö315£¨Ó¢Ò»£© +5 sbdksD 2026-03-19 5/250 2026-03-20 22:10 by luoyongfeng
[¿¼ÑÐ] 329Çóµ÷¼Á +9 ÏëÉÏѧ߹߹ 2026-03-19 9/450 2026-03-20 22:01 by luoyongfeng
[¿¼ÑÐ] 290Çóµ÷¼Á +7 ^O^Ø¿ 2026-03-19 7/350 2026-03-20 21:43 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ289·Ö +3 @taotao 2026-03-19 3/150 2026-03-20 21:34 by JourneyLucky
[¿¼ÑÐ] 353Çóµ÷¼Á +3 À­¹³²»Ðí±ä 2026-03-20 3/150 2026-03-20 19:56 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á +3 °µÓ¿afhb 2026-03-16 3/150 2026-03-20 00:28 by ºÓÄÏ´óѧУÓÑ
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +5 February_Feb 2026-03-19 5/250 2026-03-19 23:51 by 23Postgrad
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á +5 1ËïÎò¿Õ 2026-03-17 6/300 2026-03-19 23:46 by zcl123
[¿¼ÑÐ] ¡¾Í¬¼ÃÈí¼þ¡¿Èí¼þ£¨085405£©¿¼ÑÐÇóµ÷¼Á +3 2026eternal 2026-03-18 3/150 2026-03-18 19:09 by ²«»÷518
[¿¼ÑÐ] 0854¿É¿çµ÷¼Á£¬Ò»×÷Ò»ÏîºËÐÄÂÛÎÄÎåÏîרÀû£¬Ê¡¡¢¹ú¼¶Ö¤Êé40+ÊýÒ»Ó¢Ò»287 +8 СÀî0854 2026-03-16 8/400 2026-03-18 14:35 by ²«»÷518
[¿¼ÑÐ] ²ÄÁÏ£¬·ÄÖ¯£¬ÉúÎ0856¡¢0710£©£¬»¯Ñ§ÕÐÉúÀ² +3 Eember. 2026-03-17 9/450 2026-03-18 10:28 by Eember.
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û