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identation金蟲 (著名寫手)
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【求助】聲子與相變
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第一原理資料匯編 | 科研技巧 | 第一性原理 | 量化,第一性,MD筆記 |
good resources | soft study | vasp |
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木蟲 (正式寫手)
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有軟模,不代表一定會發(fā)生相變,你可以計(jì)算下聲子譜,會發(fā)現(xiàn)其它高對稱K點(diǎn)也會有軟模出現(xiàn),一般數(shù)值最大的軟模是最容易發(fā)生軟化。比如你可以計(jì)算下鈣鈦礦的聲子譜,發(fā)現(xiàn)除了Gamma點(diǎn)有軟模,(對應(yīng)鐵電相變),R點(diǎn)或者M(jìn)點(diǎn)也經(jīng)常有軟模,對應(yīng)氧八面體的旋轉(zhuǎn)。有時(shí)候氧八面體旋轉(zhuǎn)模式軟化后,會抑制鐵電軟模的軟化,所以Gamma點(diǎn)有軟模不一定發(fā)生鐵電相變。 如果確定是某個軟模軟化造成的相變,根據(jù)軟?梢源_定空間群,比如Gamma點(diǎn)軟模方向沿z方向,則從Pm-3m到P4mm,沿【111】方向,則到R3m。R點(diǎn)的氧八面體沿【111】軟化時(shí),則到R-3c。 |
木蟲 (正式寫手)
金蟲 (著名寫手)
木蟲 (正式寫手)
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介紹幾篇文獻(xiàn)吧: PRB 60 836 PRB 42 6416 具體方法就是用軟模方法來研究結(jié)構(gòu)穩(wěn)定性,認(rèn)為高溫立方相為原始結(jié)構(gòu),而基態(tài)相都是由各種結(jié)構(gòu)畸變得到的,鈣鈦礦普遍存在的畸變有兩種,一種是氧八面體的扭曲,屬M(fèi)或R點(diǎn),不產(chǎn)生鐵電性,另一種是A位或B位離子的移動,一般屬Gamma點(diǎn),方向可以沿4次軸或3次軸,甚至2次軸,一般產(chǎn)生鐵電性。通過看計(jì)算聲子得到的動力學(xué)矩陣元,可以看到A,B位位移大小,就知道在該模式中那個占主導(dǎo)! |
金蟲 (著名寫手)
木蟲 (正式寫手)
鐵桿木蟲 (著名寫手)
木蟲 (正式寫手)
金蟲 (著名寫手)
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你好,請問動力學(xué)矩陣元.dyn文件里面哪些信息是原子位移,哪些又是晶格常數(shù)的變化呢?得到了動力學(xué)矩陣元,但是看不懂 以下的數(shù)據(jù)是什么含義呢?感激不盡! 1 1 0.12748015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12748015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12881256 0.00000000 1 2 -0.02321693 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.02321693 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.02301992 0.00000000 1 3 -0.02333612 0.00000000 0.00065480 0.00000000 0.00000000 0.00000000 -0.00065480 0.00000000 -0.02333612 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.02606028 0.00000000 1 4 -0.02088108 0.00000000 -0.00211841 0.00000000 0.00000000 0.00000000 0.00211841 0.00000000 -0.02088108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.01694545 0.00000000 1 5 -0.00186596 0.00000000 0.00033727 0.00000000 0.00000000 0.00000000 -0.00007983 0.00000000 -0.00480048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.01239771 0.00000000 1 6 -0.00480048 0.00000000 0.00007983 0.00000000 0.00000000 0.00000000 -0.00033727 0.00000000 -0.00186596 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.01239771 0.00000000 1 7 -0.00371702 0.00000000 0.00077140 0.00000000 0.00126688 0.00000000 -0.00086148 0.00000000 -0.00244921 0.00000000 -0.00126205 0.00000000 -0.00100066 0.00000000 0.00469964 0.00000000 -0.00204498 0.00000000 1 8 -0.00371702 0.00000000 0.00077140 0.00000000 -0.00126688 0.00000000 -0.00086148 0.00000000 -0.00244921 0.00000000 0.00126205 0.00000000 0.00100066 0.00000000 -0.00469964 0.00000000 -0.00204498 0.00000000 1 9 -0.00244921 0.00000000 0.00086148 0.00000000 -0.00126205 0.00000000 -0.00077140 0.00000000 -0.00371702 0.00000000 -0.00126688 0.00000000 0.00469964 0.00000000 0.00100066 0.00000000 -0.00204498 0.00000000 1 10 -0.00244921 0.00000000 0.00086148 0.00000000 0.00126205 0.00000000 -0.00077140 0.00000000 -0.00371702 0.00000000 0.00126688 0.00000000 -0.00469964 0.00000000 -0.00100066 0.00000000 -0.00204498 0.00000000 2 1 -0.02321693 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.02321693 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.02301992 0.00000000 2 2 0.12748015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12748015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12881256 0.00000000 2 3 -0.02333612 0.00000000 0.00065480 0.00000000 0.00000000 0.00000000 -0.00065480 0.00000000 -0.02333612 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.02606028 0.00000000 以下省略部分類似的內(nèi)容 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.977642 [THz] = -32.610830 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 -0.228436 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.228436 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.356796 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.344750 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.318843 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.318843 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.333974 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.333974 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.333974 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.333974 0.000000 ) omega( 2) = 2.087454 [THz] = 69.630431 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.005084 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.005084 0.000000 ) ( -0.349920 0.000000 0.357131 0.000000 0.000000 0.000000 ) ( 0.349920 0.000000 -0.357131 0.000000 0.000000 0.000000 ) ( -0.357131 0.000000 -0.349920 0.000000 0.000000 0.000000 ) ( 0.357131 0.000000 0.349920 0.000000 0.000000 0.000000 ) omega( 3) = 2.330161 [THz] = 77.726308 [cm-1] ( 0.091196 0.000000 -0.148215 0.000000 0.000000 0.000000 ) ( 0.091196 0.000000 -0.148215 0.000000 0.000000 0.000000 ) ( 0.012317 0.000000 -0.417696 0.000000 0.000000 0.000000 ) ( 0.092137 0.000000 -0.236277 0.000000 0.000000 0.000000 ) ( 0.231703 0.000000 0.219166 0.000000 0.000000 0.000000 ) ( 0.231703 0.000000 0.219166 0.000000 0.000000 0.000000 ) ( 0.282183 0.000000 0.253460 0.000000 0.000000 0.000000 ) ( 0.282183 0.000000 0.253460 0.000000 0.000000 0.000000 ) ( 0.226328 0.000000 0.231156 0.000000 0.000000 0.000000 ) ( 0.226328 0.000000 0.231156 0.000000 0.000000 0.000000 ) 請問如何根據(jù)這些數(shù)據(jù)確定原子位移呢?同時(shí)比如說77.726308 [cm-1]下的振動模式是什么樣的應(yīng)該如何獲得呢?比如說M-O的伸縮震動等等,如何標(biāo)定呢? 謝謝 |
木蟲 (正式寫手)
金蟲 (著名寫手)
金蟲 (著名寫手)
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本帖內(nèi)容被屏蔽 |
金蟲 (著名寫手)
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謝謝熱心幫忙哈,再問一下哈,我用兩種輸入文件計(jì)算得到的Gamma點(diǎn)的聲子相差很大,這是怎么回事呢? 輸入文件分別如下: phonon &inputph tr2_ph=1.0d-12, prefix='PHONON', fildvscf='PHONONdv', amass(1)=*, amass(2)=*, amass(3)=*, amass(4)=*, outdir='./', fildyn='PHONON.dyn', elph=.false., trans=.true., ldisp=.true., nq1=1, nq2=1, nq3=1 / 另一種是 phonon &inputph tr2_ph=1.0d-14, prefix='PHONON', amass(1)=*, amass(2)=*, amass(3)=*, amass(4)=*, outdir='./', fildyn='PHONON.dyn', / 0.0 0.0 0.0 第一種方式得到的頻率為 omega( 1) = -0.977642 [THz] = -32.610830 [cm-1] omega( 2) = 2.087454 [THz] = 69.630431 [cm-1] omega( 3) = 2.330161 [THz] = 77.726308 [cm-1] omega( 4) = 2.330161 [THz] = 77.726308 [cm-1] omega( 5) = omega( 6) = omega( 7) = omega( 8) = omega( 9) = omega(10) = omega(11) = 4.517777 [THz] = 150.697833 [cm-1] omega(12) = 4.522795 [THz] = 150.865203 [cm-1] omega(13) = 4.715043 [THz] = 157.277958 [cm-1] omega(14) = 4.914551 [THz] = 163.932874 [cm-1] omega(15) = 4.914551 [THz] = 163.932874 [cm-1] omega(16) = 8.239041 [THz] = 274.826646 [cm-1] omega(17) = 8.239041 [THz] = 274.826646 [cm-1] omega(18) = 8.308145 [THz] = 277.131714 [cm-1] omega(19) = 11.747218 [THz] = 391.847617 [cm-1] omega(20) = 11.747218 [THz] = 391.847617 [cm-1] omega(21) = omega(22) = omega(23) = omega(24) = 13.043958 [THz] = 435.102505 [cm-1] omega(25) = 14.181002 [THz] = 473.030450 [cm-1] omega(26) = 14.240101 [THz] = 475.001786 [cm-1] omega(27) = 15.114911 [THz] = 504.182510 [cm-1] omega(28) = 15.589022 [THz] = 519.997271 [cm-1] omega(29) = 15.589022 [THz] = 519.997271 [cm-1] omega(30) = 23.166952 [THz] = 772.771485 [cm-1] 第二種方式得到的頻率則是 omega( 1) = 1.207097 [THz] = 40.264684 [cm-1] omega( 2) = 1.516525 [THz] = 50.586174 [cm-1] omega( 3) = 1.516525 [THz] = 50.586174 [cm-1] omega( 4) = 1.564170 [THz] = 52.175448 [cm-1] omega( 5) = omega( 6) = omega( 7) = omega( 8) = omega( 9) = omega(10) = omega(11) = 4.476623 [THz] = 149.325078 [cm-1] omega(12) = 4.506522 [THz] = 150.322389 [cm-1] omega(13) = 5.146817 [THz] = 171.680467 [cm-1] omega(14) = 5.338251 [THz] = 178.066077 [cm-1] omega(15) = 5.338251 [THz] = 178.066077 [cm-1] omega(16) = 8.249629 [THz] = 275.179818 [cm-1] omega(17) = 8.249629 [THz] = 275.179818 [cm-1] omega(18) = 8.269644 [THz] = 275.847472 [cm-1] omega(19) = 11.976885 [THz] = 399.508535 [cm-1] omega(20) = 12.010839 [THz] = 400.641144 [cm-1] omega(21) = omega(22) = omega(23) = omega(24) = 12.599531 [THz] = 420.277895 [cm-1] omega(25) = 14.205947 [THz] = 473.862535 [cm-1] omega(26) = 14.255378 [THz] = 475.511383 [cm-1] omega(27) = 15.127825 [THz] = 504.613293 [cm-1] omega(28) = 15.129552 [THz] = 504.670872 [cm-1] omega(29) = 15.129552 [THz] = 504.670872 [cm-1] omega(30) = 23.123039 [THz] = 771.306685 [cm-1] 相差很大,請問這是怎么回事呢?Gamma點(diǎn)的聲子是屬于上面的呢還是下面這種方式得到的呢? Mode symmetry, C_4h (4/m) point group: omega( 1 - 1) = 40.3 [cm-1] --> ? omega( 1 - 1) = 40.3 [cm-1] --> 0E_g R omega( 1 - 1) = 40.3 [cm-1] --> ? omega( 1 - 1) = 40.3 [cm-1] --> 0E_g* R omega( 1 - 1) = 40.3 [cm-1] --> A_u I omega( 1 - 1) = 40.3 [cm-1] --> ? omega( 1 - 1) = 40.3 [cm-1] --> 0E_u I omega( 1 - 1) = 40.3 [cm-1] --> ? omega( 1 - 1) = 40.3 [cm-1] --> 0E_u* I omega( 9 - 9) = 134.8 [cm-1] --> ? omega( 9 - 9) = 134.8 [cm-1] --> 0E_u* I omega( 10 - 11) = 149.3 [cm-1] --> E_g R omega( 10 - 11) = 149.3 [cm-1] --> E_g* R omega( 12 - 12) = 150.3 [cm-1] --> B_g R omega( 12 - 12) = 150.3 [cm-1] --> ? omega( 12 - 12) = 150.3 [cm-1] --> 0E_g R omega( 12 - 12) = 150.3 [cm-1] --> ? omega( 12 - 12) = 150.3 [cm-1] --> 0E_g* R omega( 12 - 12) = 150.3 [cm-1] --> ? omega( 12 - 12) = 150.3 [cm-1] --> 0E_u I omega( 12 - 12) = 150.3 [cm-1] --> ? omega( 12 - 12) = 150.3 [cm-1] --> 0E_u* I omega( 13 - 13) = 171.7 [cm-1] --> ? omega( 13 - 13) = 171.7 [cm-1] --> 0E_g R omega( 13 - 13) = 171.7 [cm-1] --> ? omega( 13 - 13) = 171.7 [cm-1] --> 0E_g* R omega( 13 - 13) = 171.7 [cm-1] --> A_u I omega( 13 - 13) = 171.7 [cm-1] --> ? omega( 13 - 13) = 171.7 [cm-1] --> 0E_u I o omega( 18 - 18) = 275.8 [cm-1] --> ? omega( 18 - 18) = 275.8 [cm-1] --> 0E_g* R omega( 18 - 18) = 275.8 [cm-1] --> B_u omega( 18 - 18) = 275.8 [cm-1] --> ? omega( 18 - 18) = 275.8 [cm-1] --> 0E_u I omega( 18 - 18) = 275.8 [cm-1] --> ? omega( 18 - 18) = 275.8 [cm-1] --> 0E_u* I om omega( 19 - 19) = 399.5 [cm-1] --> 0E_u I omega( 19 - 19) = 399.5 [cm-1] --> ? omega( 19 - 19) = 399.5 [cm-1] --> 0E_u* I omega( 20 - 21) = 400.6 [cm-1] --> E_u I omega( 20 - 21) = 400.6 [cm-1] --> E_u* I omega( 23 - 24) = 420.3 [cm-1] --> E_g R omega( 23 - 24) = 420.3 [cm-1] --> E_g* R omega( 25 - 25) = 473.9 [cm-1] --> A_g R omega( 25 - 25) = 473.9 [cm-1] --> ? omega( 25 - 25) = 473.9 [cm-1] --> 0E_g R omega( 25 - 25) = 473.9 [cm-1] --> ? omega( 25 - 25) = 473.9 [cm-1] --> 0E_g* R omega( 25 - 25) = 473.9 [cm-1] --> ? omega( 25 - 25) = 473.9 [cm-1] --> 0E_u I omega( 25 - 25) = 473.9 [cm-1] --> ? omega( 25 - 25) = 473.9 [cm-1] --> 0E_u* I omega( 26 - 26) = 475.5 [cm-1] --> B_g R omega( 26 - 26) = 475.5 [cm-1] --> ? omega( 26 - 26) = 475.5 [cm-1] --> 0E_g R omega( 26 - 26) = 475.5 [cm-1] --> ? omega( 27 - 27) = 504.6 [cm-1] --> ? omega( 27 - 27) = 504.6 [cm-1] --> 0E_u I omega( 27 - 27) = 504.6 [cm-1] --> ? omega( 27 - 27) = 504.6 [cm-1] --> 0E_u* I omega( 28 - 29) = 504.7 [cm-1] --> E_u I omega( 28 - 29) = 504.7 [cm-1] --> E_u* I omega( 30 - 30) = 771.3 [cm-1] --> A_g R omega( 30 - 30 omega( 30 - 30) = 771.3 [cm-1] --> ? omega( 30 - 30) = 771.3 [cm-1] --> 0E_u* I 這列數(shù)據(jù)是什么意思呢?“?”處代表的是什么呢? 都很困惑,敬請幫忙,感激不盡! 是否有一些介紹這方面的書,可否推薦一下 呵呵 感激不盡! [ Last edited by identation on 2010-12-10 at 17:43 ] |
木蟲 (正式寫手)
木蟲 (正式寫手)
|
你的兩種計(jì)算首先精度要求就不一樣,第一種更多是在計(jì)算聲子譜時(shí)候用到的,這個時(shí)候很少只取1個點(diǎn)的,平常計(jì)算單個K點(diǎn)最好用第二種。 兩個都可以看。 omega( 1 - 1) = 40.3 [cm-1] --> 0E_g R 首先不知道你為什么一個模式書輸出這么多遍。Eg中的E代表所屬的不可約表示是二階簡并的,即會有兩個振動模式頻率一樣。A,B是1階,T是3階。下表g、u分別代表中心反演對稱和反對稱等。對稱的對應(yīng)R即Raman激活,反對稱u對應(yīng)I,紅外激活。這些你可以看下群論書,或者群論在物理中的應(yīng)用 [ Last edited by zhang668 on 2010-12-10 at 19:27 ] |
木蟲 (正式寫手)
|
貼一個我算的立方晶系的Gamma點(diǎn)聲子: ************************************************************************** omega( 1) = -4.948777 [THz] = -165.074535 [cm-1] omega( 2) = -4.948777 [THz] = -165.074535 [cm-1] omega( 3) = -4.948777 [THz] = -165.074535 [cm-1] omega( 4) = -0.218896 [THz] = -7.301632 [cm-1] omega( 5) = -0.218896 [THz] = -7.301632 [cm-1] omega( 6) = -0.218896 [THz] = -7.301632 [cm-1] omega( 7) = 2.392257 [THz] = 79.797631 [cm-1] omega( 8) = 2.392257 [THz] = 79.797631 [cm-1] omega( 9) = 2.392257 [THz] = 79.797631 [cm-1] omega(10) = 6.340424 [THz] = 211.495176 [cm-1] omega(11) = 6.340424 [THz] = 211.495176 [cm-1] omega(12) = 6.340424 [THz] = 211.495176 [cm-1] omega(13) = 18.275622 [THz] = 609.613191 [cm-1] omega(14) = 18.275622 [THz] = 609.613191 [cm-1] omega(15) = 18.275622 [THz] = 609.613191 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = -165.1 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) = -7.3 [cm-1] --> T_1u G_15 G_4- I omega( 7 - 9) = 79.8 [cm-1] --> T_2u G_25 G_5- omega( 10 - 12) = 211.5 [cm-1] --> T_1u G_15 G_4- I omega( 13 - 15) = 609.6 [cm-1] --> T_1u G_15 G_4- I 由于計(jì)算的體系是強(qiáng)關(guān)聯(lián)體系,因此算出來是金屬體系,沒有LO-TO分裂,所以振動模式都是三度簡并的。 |
金蟲 (著名寫手)
木蟲 (正式寫手)
榮譽(yù)版主 (文學(xué)泰斗)
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不太清楚噢 本文來自: 小木蟲論壇 http://www.gaoyang168.com/bbs/viewthread.php?tid=2386813&fpage=1 |


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