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File Type: Archive

1 a 10 de 55 Resultados

Special-coordinates-FAPI-MAPBr-mix.tar.bz2 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...
Special-coordinates-FAPI-MAPBr-mix-LOCPOT.tar 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.
Sns.tar.gz 12 abr. 2023 - Data supporting Modification of interfaces MAPI/Cu2O by elemental substitution Archivo Gzip - 1.6 GB - MD5: 44db8e494de78af57cdd8cc95eca0506
PDOS_atoms.tar.gz 12 abr. 2023 - Data supporting Modification of interfaces MAPI/Cu2O by elemental substitution Archivo Gzip - 199.9 MB - MD5: 529e68e2b0c8877bec6e991b17ac0500
MAPI-vel-1.xyz.bz2 22 nov. 2021 - Molecular dynamics of halide perovskite alloys Bzip Archive - 145.0 MB - MD5: b640c480448235c7c84ba8400624c3b0
MAPI-pos-1.xyz.bz2 22 nov. 2021 - Molecular dynamics of halide perovskite alloys Bzip Archive - 207.7 MB - MD5: e8cf554711b93c58e9eafbffa5967b6b
MAPI-NVT-Nose.tar.bz2 22 nov. 2021 - Molecular dynamics of halide perovskite alloys Bzip Archive - 2.2 MB - MD5: dd94256f59301de936f99ab3bbbe8bc1
MAPBr-vel-1.xyz-6001-10000.bz2 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.
MAPBr-vel-1.xyz-10001-18000.bz2 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.
MAPBr-vel-1-22001-26000.xyz.bz2 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.

Special-coordinates-FAPI-MAPBr-mix.tar.bz2

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 -

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...

Special-coordinates-FAPI-MAPBr-mix-LOCPOT.tar

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 -

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.

Sns.tar.gz

12 abr. 2023 - Data supporting Modification of interfaces MAPI/Cu2O by elemental substitution

Archivo Gzip - 1.6 GB -

PDOS_atoms.tar.gz

12 abr. 2023 - Data supporting Modification of interfaces MAPI/Cu2O by elemental substitution

Archivo Gzip - 199.9 MB -

MAPI-vel-1.xyz.bz2

22 nov. 2021 - Molecular dynamics of halide perovskite alloys

Bzip Archive - 145.0 MB -

MAPI-pos-1.xyz.bz2

22 nov. 2021 - Molecular dynamics of halide perovskite alloys

Bzip Archive - 207.7 MB -

MAPI-NVT-Nose.tar.bz2

22 nov. 2021 - Molecular dynamics of halide perovskite alloys

Bzip Archive - 2.2 MB -

MAPBr-vel-1.xyz-6001-10000.bz2

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 -

Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 6-10ps.

MAPBr-vel-1.xyz-10001-18000.bz2

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 -

Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 10-18ps.

MAPBr-vel-1-22001-26000.xyz.bz2

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 -

Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 22-26ps.

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