Dear Zara: In addition to Leonardo’s answer, you can take a look to these papers:
Band alignment at metal/ferroelectric interfaces: insights and artifacts from first principles Massimiliano Stengel, Pablo Aguado-Puente, Nicola A. Spaldin, and Javier Junquera Physical Review B 83, 235112 (2011) <http://dx.doi.org/10.1103/PhysRevB.83.235112>[ cond-mat/1103.0504 <http://arxiv.org/abs/1103.0504>] First-principles calculation of the band offset at BaO/BaTiO3 and SrO/SrTiO3 interfaces Javier Junquera, Magali Zimmer, Pablo Ordejón, and Philippe Ghosez Physical Review B 67, 155327/1-12 (2003) <http://dx.doi.org/10.1103/PhysRevB.67.155327>[ cond-mat/0210666 <http://xxx.lanl.gov/abs/cond-mat/0210666>] Hope this helps, Javier > El 13 oct 2017, a las 22:17, Leonardo Fonseca <[email protected]> > escribió: > > Dear Zara, > > In general you cannot obtain the barriers directly from the atomic > potentials. The barriers you are talking about are between band edges, either > a Fermi level/conduction band alignment or a conduction band/conduction band > alignment when you are dealing with metal/dielectric or dielectric/dielectric > interfaces, respectively. The stack potential is the reference energy against > which you will find where the band edges (or Fermi level) are. You can either > combine bulk calculations of each material combined with your interface > calculation to obtain the location of the interface band edges (see Van > deWalle, C.G., Martin, R.M.: Theoretical calculations of heterojunction > discontinuities in the Si/Ge system. Phys. Rev. B 34, 5621–5634 (1986)) or > you can plot a layer-by-layer PDOS which will give you the band alignment > directly. Each method has its own limitations, so to be sure it is better to > do both. > > I hope this helps. > > Leo > Center for Semiconductor Components > University of Campinas, SP Brazil > > 2017-10-13 12:24 GMT-03:00 Zara Nosh <[email protected] > <mailto:[email protected]>>: > Dear expert, > > In the resonance tunneling devices (RTD), there are 2 potential barriers > inside the conductor. My system shows NDR behavior in its IV curve and it > seems that it is a RTD system. > I have plotted the voltage drop profile, ElectrostaticPot(V) > -ElectrostaticPot(0), however I couldn't find barriers. > > How can i visualize the potential barriers in my system? > > Also I don't know in which bias I have to look for the barriers? In the peak > or somewhere between peak and valley, or maybe everywhere it should be > appeared? > > I really appreciate your help. > Best wishes > Zara > AAA
