41 a 50 de 60 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 - 900.1 KB -
MD5: dd54d2daa14ced3ac464728d6f431046
Statistics of MD simulation of MAPbBr3. Equilibrated in time interval 6-26ps. |
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: bba18b737637bbd5ee46e13989dea9c6
Statistics of MD simulation of MAPbBr3. Equilibrated in time interval 6-26ps. |
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: 1133cd8e44579e61200105ce83ee66cf
Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 22-26ps. |
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
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. |
Archivo ZIP - 5.1 MB -
MD5: f94f098e9c149718e9c3aa3c9093e557
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Archivo ZIP - 5.4 GB -
MD5: 34b395c9522aba03a7ba24e7a112fd49
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