Microscopic Coulomb interaction in transition-metal dichalcogenides.
J Phys Condens Matter
; 33(3)2020 Oct 19.
Article
in En
| MEDLINE
| ID: mdl-32906108
ABSTRACT
The quasi-two dimensional Coulomb interaction potential in transition metal dichalcogenides is determined using the Kohn-Sham wave functions obtained fromab initiocalculations. An effective form factor is derived that accounts for the finite extension of the wave functions in the direction perpendicular to the material layer. The resulting Coulomb matrix elements are used in microscopic calculations based on the Dirac Bloch equations yielding an efficient method to calculate the band gap and the opto-electronic material properties in different environments and under various excitation conditions.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
J Phys Condens Matter
Journal subject:
BIOFISICA
Year:
2020
Document type:
Article
Affiliation country:
Alemania