[seminar] U. Martinez, 7.3. (utorak) 15.30h (c.t.), seminar ZTF-a
Anđelo Samsarov
Andjelo.Samsarov at irb.hr
Fri Feb 24 14:29:47 CET 2017
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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