How can the 3p orbitals hybridize with 5d orbitals although their energies are different?

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Work function of 0-D and 3-D using density functional theory?

how can we calculate the work function of 0-D (quantum dot or nanocrystal or molecules) and 3-D (bulk) materials using density functional theory?

31 December 2018 1,275 3 View

How to calculate the impurity carrier concentration in a host material by DFT calculations?

How can we calculate the impurity (dopant) carrier (electrons and holes) concentration in the host material at 0K by DFT calculations and at room temperature by using semi-classical theory or some...

01 February 2017 6,843 2 View

How to perform equilibrium molecular dynamic simulation (MD)?

Could anyone tell me that how to do equilibrium molecular dynamic simulation to calculate lattice thermal conductivity by using which code?

31 December 2016 752 0 View

Electronic devices and their band gaps?

Could anyone specify bandgaps with respect to applications or vice versa, please? For example, a semiconductor within some specified lower and upper limit may give highest performance as a solar...

10 November 2016 2,845 3 View

Which DFT codes are more efficient for computing the properties of quantum dots (nano-particles of large size, say larger than 2nm)?

Efficient DFT code for large quantum dots?

09 October 2016 7,373 11 View

Insulator, topological insulator and band insulator in terms of electronic band structure?

Dear respected researchers, Could you please explain the key differences between insulator, topological insulator and band insulator based on their band structures? Thank you!

08 September 2016 4,810 3 View

Could we calculate transistor properties by transiesta? or by some other code than ATK? I would prefer freely available code.?

Could we calculate transistor properties by transiesta? or by some other code than ATK? I would prefer freely available code. Looking for your valuable comments. Thank you.

07 August 2016 3,230 0 View

Which NEGF code can be used for the study of field effect transistor?

I am interested in freely available code.

07 August 2016 5,224 0 View

How can we calculate Photoluminescence (PL) by first principles calculations?

In addition to above question, could we calculate the characteristics of photodetectors by DFT/NEGF?

07 August 2016 1,959 0 View

Optimization with vasp?

Dear experts, Please find attached structures of doped graphene during and after geometry optimization. I have optimized graphene supercell with substitutional doping in the hexagonal ring of the...

06 July 2016 8,113 8 View

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,615 1 View

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 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

What is the prepared reference material that can be used in inductively coupled plasma optical emission spectrometry (ICP-OES) to measure REE and U ?

What is the prepared reference material that can be used in the ICPE-9820 Shimadzu Japan instrument, which employs inductively coupled plasma optical emission spectrometry (ICP-OES) to measure...

06 August 2024 1,896 1 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View