Konstantin Vladimirovich Larionov

3 Questions 8 Answers 0 Followers

Questions related from Konstantin Vladimirovich Larionov

Why is there increase of electrode atomic forces when applying bias voltage in TranSiesta?

Dear colleagues, I am trying to calculate I-V characteristics for typical (Left electrode) - (Device) – (Right electrode) system. Besides the well-known problem of difficult electronic...

28 March 2022 8,513 11 View

Why Siesta gives a shift of the Fermi level in half-metalic DOS in comparison with VASP and Quantum Espresso?

Dear colleagues, I am studying half-metal ferromagnetic bulk material. So by definition half-metal means presence of a band-gap for minority (spin-down) states. Both VASP and Quantum espresso...

27 May 2021 964 1 View

Why VASP gives no straight vacuum line for the surface local potential?

Dear colleagues, I'm calculating local potential (LOCPOT) data in VASP for the semiconductor/metal interface in order to extract work functions (WF), VBM, CBM, etc. It's known that in the case...

08 April 2021 453 4 View