Recent content by saray1360

Hi, What does d-BCT phase signify in crystalography?

Hi, does higher young modulus means higher rigidity of a solide? Regards,

Thanks for all your replies. The problem I have with DFT is that I read many papers in which they have done their calculations using DFT with different approximation. I can say I only understand local density approximation but GGA, PAW, GW are all hard for me to comprehend. I really can...

I have been using gnuplot for drawing very huge datas as yours. When you learn, it is full of joy. You can find the relevant information through the net.

Hi, I want to start reading about Density Functional Theory and get through some of its approaches. I have a vey weak back ground of solid state physics. Please guide me what is the best resource to start reading. Regards

Hi, I always had the idea that temperature is a thermodynamical property which means that the statical number of particles are important in measuring the relative temperature of the system. But, what happens when it comes to nano particles in which we have low numbers of atoms. How...

I am sorry to say that it is the situation we have. I prefer not to complain about my advisor to the university, because at the final stage the bad side of it will be mine. Anyway, do you think it is wise to restart individually and again try submitting papers? Or, I should find someone who...

Unfortunately, as I said, my advisor does not have the relevant knowledge of getting the papers published. He does not even read the paper! My paper was rejected without receiving any reason from the editors. Should I ask them to send me their reasons?

About a month ago, I got my masters in physics (condensed matter). I worked really hard for about a year and half on the subject of sumulating the semiconductor nanostructure properties with different simulating codes which applied density functional theory approach. I prepared two papers on...

what does self consistent solution mean in for example Kohn-sham equations?

Hi, I would like to know what local density of states (LDOS) is and what differences it has with projected density of states? Also, when we choose a smaller isolevel we have a denser local densities of states, why? Regrds,

continuing the last message, for Ga, the number of atoms in its orthorhombic cell has not been divided?! It mixes me up.

This is like what we do for the cohesive energy, is that right? increasing the lattice parameteres and then calculating the energy difference. But as they have also mentioned the energy of N2 molecule it appears that they calculate the energy of the bulk for Ga metal and N2 molecule and then...

Your answers have really helped me. All the questions I asked have arised from the contrast between this papare: http://link.aps.org/doi/10.1103/PhysRevB.77.115349 And the paper I mentioned in the previous post ! As you see, the formation energy has been presented by putting the...

Thanks so much again. In the enclosed paper, Solid State Communications 148 (2008) 101–104, they have saturated the dangling bonds with real hydrogen and they have calculated the formation energy. If, we have the fictitious hydrogen with its pseudopotential, as you kindly said, we do not...