第一原理电子结构计算程序讲座5-V-30-38课件.pptVIP

Si(111)/Mg系统的电子结构性质 Clean Si(111) 0.25ML 0.5ML 1ML 示例5: ZnO在MgO(111)表面上的极向生长 Formation energy: 吸附能 O-O 反相层 More and More by VASP 晶格动力学: 声子谱,声子态密度 结合phonon程序, 冻结声子法 hcp-Be 高压相变 弹性系数 熔化曲线,第一原理分子动力学 金属钼的熔化曲线 V T(K) D(10-9m2/s) ?(mPa?s) 15.48 3500 1.460 16.35 3869 5.116 5.158 10.98 5500 0.189 259.2 6500 0.192 222.6 7000 6.669 8.028 9.84 7000 0.885 62.751 7500 1.324 35.694 8000 扩散系数和粘性系数的计算结果 200GPa附近不同温度的径向分布函数 (钼) 固体材料表面的第一原理计算介绍 VASP程序 构造超原胞 计算表面性质 应用 Building surfaces (1)asymmetric setup (2)symmetric setup Fixed layers (bulk) coordinates are optimized unit cell vacuum 示例1: 用VASP求1*1Mg(0001)的表面性质 分如下几步: (1). 生成4个输入文件: POSCAR POTCAR INCAR KPOINTS (2). 优化晶格参数,求出体Mg的晶格参数 (3). Mg(0001)的原子层数,构造超原胞的POSCAR (4). 计算表面性质 (5). 提取数据,画图 Mg(0001): 3.208000 0.5 -0.8660254 0.0 0.5 0.8660254 0.0 0.0 0.0 10.22441 6 Direct 0.0 0.0 0.3048788 0.6666667 0.3333333 0.3829273 0.0 0.0 0.4609758 0.6666667 0.3333333 0.5390242 0.0 0.0 0.6170728 0.6666667 0.3333333 0.6951212 POSCAR 表面性质 Surface energy Geometry getting relaxed structure from CONTCAR Relaxation of surface layers : Heat of formation of overlayers of A on substrate B (Should use the same energy cutoff for each calculation) Local Density of states INCAR: RWIGS = γ ? (works only for NPAR = 1 or serial version) LORBIT = 11 (only for PAW) ISMEAR = -5 (use tetrahedron for DOS calculations) NPAR = 1 Output file : DOSCAR (energy, s-dos, p-dos, d-dos for each atom) PROCAR (dos for each band and k-point) Work function Search “E-fermi” in OUTCAR to get fermi-level Analyze and plot data in LOCPOT INCAR: LVTOT = .TRUE. Output file : LOCPOT (same format as CHGCAR) WRITE(IU,FORM) (((V(NX,NY,NZ),NX=1,NGX),NY=1,NGY),NZ=1,NGZ) LOCPOT only contai