[seminar] [DANAS] U. Martinez, 7.3. (utorak) 15.30h (c.t.), seminar ZTF-a

[Anđelo Samsarov]

              SEMINAR  TEORIJSKE  FIZIKE


    (Zajednički seminari Fizičkog odsjeka PMF-a te Zavoda za teorijsku
     fiziku i Zavoda za eksperimentalnu fiziku IRB-a)

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    Modeling interfaces and surfaces using density
    functional theory and nonequilibrium Green's function method


    U. Martinez
    Quantum Wise A/S,
    Copenhagen


    Datum:  utorak, 7. ožujka 2017.
    Vrijeme: 15.30 sati c.t.
    Mjesto: IRB, predavaona I krila


   Sažetak:

  This talk will highlight some of the unique features of Atomistix  
ToolKit and Virtual
NanoLab [1] software relevant for simulation of interfaces in general,  
and metalsemiconductor
interfaces in particular. Non­equilibrium Green’s function formalism is
used to describe the electronic transport properties of such  
structures. This methods
includes all the relevant ingredients required to model realistic  
metal­semiconductor
interfaces and allows for a direct comparison between theory and  
experiments via I−V
bias curve simulations [2], for exmaple.
Finally, the new one­probe configuration for reliable simulations of  
surfaces is also
introduced. The central difference to traditional slab calculations is  
that the surface
electronic structure is coupled to the bulk electronic structure  
through the non­equilibrium
Green’s function (NEGF) method with physically correct boundary conditions.

References
[1] Atomistix ToolKit version 2016.4, QuantumWise A/S (www.quantumwise.com).
[2] Stradi D., Martinez U., Blom A., Brandbyge M., and Stokbro K.
     Phys. Rev. B 93, 155302 (2016)


Voditelj seminara: Anđelo Samsarov (asamsarov at irb.hr)

http://thphys.irb.hr/Seminar/list.htm
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