181 a 190 de 209 Resultados
19 nov. 2021 -
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
Archivo Bzip - 69.9 MB -
MD5: 342aafaf793a31da4804a3e967a6aaae
Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 10-18ps. |
19 nov. 2021 -
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
Archivo Bzip - 35.0 MB -
MD5: 0662e002e31010149223d94e968b5acf
Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 6-10ps. |
19 nov. 2021 -
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
Archivo TAR - 302.0 MB -
MD5: d854195b6e8573c3189cccf5e7b72f07
Hartree potential function (LOCPOT files) for FAPbI3, MAPbBr3, andFaPbI3(0.875)MAPbBr3(0.125) computed with VASP for the special coordinates of these three compunds. |
19 nov. 2021 -
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
Archivo Bzip - 63.5 KB -
MD5: 39d8a12fd0bf8e943af7c0eaa6063301
Coordinates of special configurations that have HOMO and LUMO most close to the the VBM and CBM of the average DOS. These confgurations were used to compute the DOS and dielectric functions. Formats: *.vasp -> VASP POSCAR *.vesta : File for VESTA viewer. An updated version of thi... |
19 nov. 2021 -
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
Vídeo MPEG - 11.7 MB -
MD5: 364849460844bf1e87552d461fbd518a
Animation of Br with one near MA in FAPI(0.875)MAPBr(0.125) |
19 nov. 2021 -
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
Vídeo MPEG - 11.5 MB -
MD5: fa526740d47d631c932fa0b7d0c497cb
Animation of FA in FAPI(0.875)MAPBr(0.125) |
19 nov. 2021 -
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
Vídeo MPEG - 9.8 MB -
MD5: 7d165abcf5d27836307f83b373c16df3
Animation of MA surrounded by 3Br and 9I in FAPI(0.875)MAPBr(0.125) |
19 nov. 2021 -
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
Vídeo MPEG - 8.9 MB -
MD5: 1d432fb28cf485949ede2d774e7cbbf2
Animation of MA in FAPI(0.875)MAPBr(0.125) |
19 nov. 2021 -
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
Vídeo MPEG - 9.6 MB -
MD5: c4c971a85fa8a63c2d217577df639d7c
Animation of MA in FAPI(0.875)MAPBr(0.125) |
19 nov. 2021 -
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
Archivo Bzip - 80.4 MB -
MD5: eb9f42048df6c5e55b07597eea66398b
Calculations of the dielectric function in the Random Phase Approximation, with the hybrid functionals HSE06 and PBE0(0.188). VASP files. |