To distinguish between the bulk and surface states you have to look to the projected DOS on the bulk and surface atoms. Plot separately the two PDOS and compare them with the total DOS. Depending on your system you also might analyze the PDOS corresponding to the atoms from sub-surface layers. Before to do this analysis, check the surface energy convergence with the number of layers of the slab, in order to be sure that you have enough internal layers for a good representation of the bulk. I am sorry, but I cannot help you with the second question.

Thank you very much for your kind help. If I have far more queries on that issue, I will ask you again.

Dear Chanchal

the chapter as follows can helps you:

Shockley surface states

calculated within

density functional theory

Diplomarbeit

Zur Erlangung des akademischen Grades

eines Magisters der Naturwissenschaften

an der Karl-Franzens-Universität Graz

vorgelegt von

Bernd Kollmann

am Institut für Physik

Fachbereich für theoretische Physik

Betreuer: Ass.-Prof. Dr. Peter Puschnig

Graz, 2014

Thanks a lot sir. I will go through the Chapters. If I have further queries, I may ask you.

Dear Chanchal,

As he mentionned Viorel, when you are not studying thin films you have to be ensured about the convergence of the surface energy as a function of the slab thickness. Atomic bonds and atomic charges may be different between the two states, thus you can easily distinguish at which atomic monolayer you reach bulk properties. Actually, if you don't have a bulk part between the two sides of the slab there will be correlation on the surface energy.

Malek

dear Chanchal,

if you are using VASP, take a look to https://sourceforge.net/projects/pyprocar/

this program is made to plot SS, separated from bulk states in clearer way I found

Thanks a lot Francisco.

Chanchal Kumar Barman

Don't hesitate to contact me for any further discussion

Best Reagrds

Dear Dr Chanchal Kumar Barman 

this is my email

[email protected]

Electrical insulators as a new phase state of quantum matter with some bulk gap and some odd number of Dirac formations have recently been entangled with a two-dimensional model by us through an external magnetic field. The magnetic field used has its own impurities so much so that the eccentricity resulting from the turning point of magnetic critical insulation leads to aspects of compilation that have never been revealed by the “approximate approximation calculus” mostly used in a run under such circumstances.

Crystal and electronic structures have given us the topology that have made it likely for us to depend more on over-stuck service rather than on projections that go into manifolds and submanifolds of various dimensions. In additions, fulton heaters in this specific setting of complex systems where technique does not exist for efficient approximation, has led us to find even lower than submanifolds: something like up-submanifolds and down-submanifolds whereby the cloesed set of combining topological insulators itself has become the target in insulating the whole bulk without any regard for the gapless and/or edge services states. This means that the topological insulators that we are working on have been both gapless at surface and without such states so that they might be able to carry a pure spin current. However, this pure spin current is the point where we have made our own initiative provided through the closure of those areas where points cannot satisfy every path from one origin-set of the insulator to another point of it simulacrum. Therefore, we are actually depending on, so to speak, closure models for creating metainsulators, giving yet more models of simulations of magnetic insulators.

The surface of state of spin resolved ARPES works so that the focus of one direction is in Riemannian contrast to the zones that consequently appear throughout the folding holes as borderlines between submanifolds. For this, without any doubt, means that the dimensions of submanifolds where we are working on our different froms have been entangled with ergodicity as the totality of anisotropy that rises from insulation through coupling strength. The simplest form is, of course, happening within a two-dimensional partially anisotropic plane. In the most complex forms, they can even go into the quantum mechanic levels such as N-Hilbert dimension.

Roya Attarzadeh

Don Senior Prof. Reza Sanaye