Dear Leonardo and Javier, Many thanks for your helpful guides. Best Zara On Fri, Oct 20, 2017 at 2:22 PM, Javier Junquera <[email protected]> wrote:
> > Dear Zara: > > In addition to Leonardo’s answer, you can take a look to these papers: > > > > 1. *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]>: > >> 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 > >
