四易12一、能量判J.Mater.Chem.C5.33(2017):8498-J.Mater.Chem.A,2018,6,10348-

J.Mater.Chem.C,2019,7,7352- 一、能量判4二、成鍵

J.Mater.Chem.C,2019,7,7352- Nat.Chem.,2013,5(10): LOBSTER計(jì)算示例：InP3中P-P的2、設(shè)置好InP3單層中的In-P鍵的三、力學(xué)穩(wěn) =Hessian

(Determine =2 (Howmany cementsareusedforeachdirection;2-4) =3 = (MaxSCF = (1.3~1.5defaultcutoff,needtoPOSCAR需要轉(zhuǎn)化成標(biāo)(BornstabilitycriteriPOSCAR需要轉(zhuǎn)化成標(biāo)PHYSICALREVIEWB90,224104

–注意：需要用原胞計(jì)算。其它晶系參考附件GlobalISTART=#ISPIN=#ICHARG=11LREAL=.FALSE.#ENCUT=400#PREC =Normal

(Readexistingwavefunction;if(Spinpolarised(Non-self-consistent:GGA/LDAbandstructures)(Projectionoperators)(Cut-offenergyfor newavebasisset,ineV)(Precisionlevel)LCHARG=(WriteCHGCARorElasticconstantsN

= (DeterminetheHessian= (Howmany cementsareusedforeachdirection;2- = = =

(MaxelectronicSCF(1.3~1.5*defaultcutoff,needtocheck四、分子動(dòng)力學(xué)Phys.Chem.Chem.Phys.,2018,20,732-TEBEG=1000

EndtemperatureSMASS=0!NSW=IBRION=0POTIM=1.5!fs

qvaspmde得到

定顯然W在1000K穩(wěn)定，證實(shí)W穩(wěn)定性大9于 微正則系綜(micro-canonicalensemble)，簡(jiǎn)寫為NVE，即表示具有確定的粒子數(shù)(N)、體積(V)、總能強(qiáng)(P)(P)勢(shì)(μSYSTEM=SiNELMIN=4

UseALGO=VeryFast(RMM-DIISfor

forlargemoleculardynamicsruns. operatorsinrealspace(LREALISMEAR

!Gaussian#

!Symmetry

A)tospeeduptheandit mendedtouseatleastelectronic tionsperionicstepIBRION

!!Time!

Nm,y)guc 0.5

ocaethis==FF.

INCAR設(shè)置的關(guān)=!Start=!Start=!Final=0!Canonical(Nose-四、分子動(dòng)力學(xué)模擬示例參考md-InP3算例：自行提高溫度到800K，跑一次，對(duì)比結(jié)五、聲子譜J.Phys.C121.5128520-3、如何看待二維材料Γ

12、phonopy3橫波橫波聲子(Phonon)是一種非真實(shí)的準(zhǔn)粒子，是用來描述晶體原子熱振縱波振動(dòng)規(guī)律的一種能量量子，它的能量等于縱波子譜時(shí)，Borneffectivecharge TogoA,TanakaI.Firstprinciplesphononcalculationsinmaterialsscience.ScriptaMaterialia,2015,108:1-5.計(jì)算流程：1化結(jié)構(gòu)(高精度)，2子譜計(jì)算(需要先用處 SYSTEM=ISIF=NSW=IBRION=LWAVE=FLCHARG=

SYSTEM=ISIF=NSW=IBRION=-LWAVE=FLCHARG=

ENCUT=400EDIFF=1E-8EDIFFG=-1E-3ISMEAR=0LREAL=FSIGMA=0.01PREC=AADDGRID=.TRUE.

ENCUT=400EDIFF=1E-8EDIFFG=-1E-3ISMEAR=0LREAL=FSIGMA=0.01PREC=AADDGRID=.TRUE.兩種方法的INCAR對(duì)計(jì)算

1：constructaPOSCARwithprimitive2：phonopy-d--dim="223：mvPOSCARPOSCAR-unit;cpSPOSCAR4：dovaspcalculationwithNSW=1,5：run6：phonopy--fc7：constructband.conf($viphonopy