How to determine electron density?

More Ranjith Kumar's questions See All

Does peak intensity in XRD play any role in identifying the phase of a compound?

The angles in the XRD pattern of the prepared hematite compound matches with JCPDS-890599. But the intensity of (104) is less than (110), whereas in the hematite XRD data, intensity of (104) is...

02 March 2016 2,144 10 View

Does all materials having tetrahedral crystal structure possess semiconductor properties?

III-V semiconductors have tetrahedral crystal structure with sp3 hybridization. Does all materials that have this type of crystal structure have semiconductor properties? Does this include organic...

07 August 2015 9,514 3 View

Is it possible to produce AlN by hydrothermal synthesis process? Apart from carbothermal reduction and nitridition method is there any other method?

It is for AlN thin film production.

11 December 2013 4,907 4 View

Is changing the medium during the experiment overestimate the results?

I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...

07 August 2024 2,283 2 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

Is there anyone with experience in TEM analysis who can assist with a manuscript for an upcoming journal?

Hello dear colleagues, We have prepared a manuscript on NiTi-based alloys and are seeking a second opinion on our current TEM results. If you are a Ph.D. holder with experience in TEM and have...

07 August 2024 9,563 0 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,894 1 View

How select composition for ods-high entropy alloys?

31 July 2024 2,795 1 View

How can I calculate formation energy using VASP-Ab-initio?

I would like to calculate the formation energy of P2-Na0.67Fe0.5Mn0.5O2 based on DFT, what should I do step by step. Any help would be appreciated. Thanks.

29 July 2024 8,248 2 View

How to explain the different interaction between soluble and insoluble polymer in water?

Hello everyone, I am try to understand the differences interaction between insoluble and soluble polymers in water with metal ions and how theit charge density (of metal ions) affect the interaction.

29 July 2024 6,350 3 View

Hi there, someone has the SeinFit software for windows because I cannot download it?

DOS version.

29 July 2024 6,064 1 View

There is possible way to calculate experimental DOS from the UPS spectrum of the material. How to calculate the DOS from UPS?

Here, I have attached the UPS graph. I'm trying to calculate the DOS/DOVS from the UPS.

29 July 2024 4,971 1 View

Firoz Ahmad

http://www.masterorganicchemistry.com/2011/11/15/how_to_use_electronegativity/

Ranjith Kumar

Thank you Firoz Ahmad.

Konrad Gruszka

In addition, for experimental determination one can use scanning tunneling microscopy or low angle X-Ray diffractions. For theoretical investigation You can also use DFT (density functional theory) approach.