Theoretical Study of Scanning Probe Microscope Images of VTe₂

Ab initio periodic Hartree-Fock calculations with the full potential and minimum basis set are applied to interpretation of scanning tunneling microscope (STM) and atomic force microscope (AFM) images on 1T-VTe₂. Our results show that the simulated STM image shows asymmetry while the simulated AFM image shows the circular electron densities at the bright spots without asymmetry of electron density to agree with the experimental AFM image. The bright spots of both the STM and AFM images of VTe₂ are associated with the surface Te atoms, while the patterns of bright spots of STM and AFM images are different.