User Tools

Site Tools


probe_particle_stm

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
probe_particle_stm [2017/05/05 17:59]
krejcio
probe_particle_stm [2018/10/24 13:19] (current)
krejcio [Examples and Tests]
Line 13: Line 13:
 The PP-STM code calculates an STM or dI/dV signal based on the input from various Linear Combination of Atomic Orbitals (LCAO)-DFT codes. These inputs are eigen-energies of eigen-states (molecular orbitals) and LCAO coefficients (for each state and atomic orbital of sample). Sample can be approximated by freestanding molecule, or by full system - molecule/​substrate. The PP-STM code calculates an STM or dI/dV signal based on the input from various Linear Combination of Atomic Orbitals (LCAO)-DFT codes. These inputs are eigen-energies of eigen-states (molecular orbitals) and LCAO coefficients (for each state and atomic orbital of sample). Sample can be approximated by freestanding molecule, or by full system - molecule/​substrate.
  
-Nowadays these LCAO DFT codes can be used for the creation of necessary PP-STM inputs: //​Fireball//​ [[http://​sites.google.com/​site/​fireballofficialsite/​]],​ //​FHI-AIMS//​ [[http://​aimsclub.fhi-berlin.mpg.de]] and //GPAW// in the LCAO mode [[http://​wiki.fysik.dtu.dk/​gpaw/​documentation/​lcao/​lcao.html]]+Nowadays these LCAO DFT codes can be used for the creation of necessary PP-STM inputs: //​Fireball//​ [[http://​sites.google.com/​site/​fireballofficialsite/​]],​ //​FHI-AIMS//​ [[http://​aimsclub.fhi-berlin.mpg.de]], //CP2K// [[https://​www.cp2k.org/​]] and //GPAW// in the LCAO mode [[http://​wiki.fysik.dtu.dk/​gpaw/​documentation/​lcao/​lcao.html]]
  
 Detailed description of the PP-STM code principle is shown in PRB 95, 045407 (2017) - see the literature. Detailed description of the PP-STM code principle is shown in PRB 95, 045407 (2017) - see the literature.
Line 69: Line 69:
    
  - Example of PPSTM simulations with flexible CO tip: [[4N-coronene]]  - Example of PPSTM simulations with flexible CO tip: [[4N-coronene]]
 +
 +
 + - Example of PP-IETS simulation with flexible CO tip: [[FePc_Au]]
  
  
Line 75: Line 78:
 Ondrej Krejčí, Prokop Hapala, Martin Ondráček, and Pavel Jelínek, Principles and simulations of high-resolution STM imaging with a flexible tip apex, Phys. Rev. B 95, 045407 (2017); http://​journals.aps.org/​prb/​abstract/​10.1103/​PhysRevB.95.045407 Ondrej Krejčí, Prokop Hapala, Martin Ondráček, and Pavel Jelínek, Principles and simulations of high-resolution STM imaging with a flexible tip apex, Phys. Rev. B 95, 045407 (2017); http://​journals.aps.org/​prb/​abstract/​10.1103/​PhysRevB.95.045407
  
 +__For d-orbitals and IETS calculations:​__
 +
 +Bruno de la Torre, Martin Švec, Giuseppe Foti, Ondřej Krejčí, Prokop Hapala, Aran Garcia-Lekue,​ Thomas Frederiksen,​ Radek Zbořil, Andres Arnau, Héctor Vázquez, and Pavel Jelínek, Submolecular Resolution by Variation of the Inelastic Electron Tunneling Spectroscopy Amplitude and its Relation to the AFM/STM Signal, Phys. Rev. Lett. 119, 166001 (2017); http://​journals.aps.org/​prl/​abstract/​10.1103/​PhysRevLett.119.166001
probe_particle_stm.1493999991.txt.gz · Last modified: 2017/05/05 17:59 (external edit)