Can anyone provide the structure of Fullerene molecule, benzene and carbon nano-tube for WIEN2K?

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How to convert a file from xyz format to cif format?

03 April 2018 1,041 3 View

How to confirm the result of Fe-nano crystal, calculated from wien2k (DFT) ?

I have created a Fe nano-crystal from a supercell method 3x3x3 with 20 Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an energy band gap in both the spin channel, a figure of...

03 April 2016 10,074 11 View

How can I calculate lattice thermal conductivity using phonopy code?

31 December 2015 9,778 7 View

What is the reason for negative Fermi Energy in thin film?

In all bulk calculation the ground state Fermi energy is positive within FP-LAPW method (WIEN2K). Surprisingly, the Fermi energy for thin film is negative. What is the reason for negative Fermi...

08 September 2014 7,459 4 View

How can I calculate the NMR chemical shift?

Has anyone calculate the NMR shifts using WIEN2K code?

06 July 2014 3,493 5 View

Why did the mBJ potential did not increase the band gap in HfNiSn and ZrNiSn (c=1.31210)?

I have calculated the energy band gap of half-Heusler compounds HfNiSn and ZrNiSn (space group F43m) within GGA and TB-mBJ. In most of the previous reports the band gaps are increased with the...

06 July 2014 4,362 0 View

I am concerned about the band gap of transition metal based compounds. My question is which is preferable to study them with LDA+U or mBJ?

Heusler compounds.

09 October 2013 3,966 7 View

What is the reason for current dropping in OER , LSV curve?

I tried four trials of the same Copper Phosphides sample in Alkaline medium ( 0.5M KOH) with Hg/HgO reference electrode and Pt as counter electrode. I used 0.001 V/s scan rate for first three...

10 August 2024 3,629 1 View

Adhesion strength of coating?

How can I determine a good adhesion strength range for coatings on polymer surfaces, such as DLC on polymer substrates? Is there a specific threshold for adhesion strength (from T-peel tests)...

10 August 2024 942 3 View

Do interactions between biosphere, carbon cycle, & water cycle impact global warming & interaction between atmosphere & hydrosphere?

How do interactions between the biosphere, the carbon cycle, and the water cycle impact global warming and interaction between the atmosphere and the hydrosphere?

09 August 2024 3,291 2 View

Who of all of you will help TPEOM to re-originate the Earths atmosphere to it original 5 atmospheric elements/gases?

Global ‘Weather’ has stopped, as ‘aqua thermionic instituted by the ‘Global thermo atmospherics has instituted global thermodynamics of 120º C + and thus all waters are, or have boiled into a...

06 August 2024 8,716 0 View

Nano Orange protein quant on the Quantus fluorometer?

Is anyone here using the Thermo Fisher Nano Orange kit for protein quantification, and detecting the fluorescent signal on the Promega Quantus? We are struggling to make sense of the standard...

05 August 2024 8,946 3 View

How can I separate graphene from amorphous carbon of similar particle sizes?

The starting material is a finely ground powder. Some particles contain more graphene than others.

30 July 2024 3,978 2 View

Question about combustion Kinetics ?

I am currently working on modeling FCC catalyst regeneration and have come across a point of uncertainty that I hope you can assist me with. In my previous models, I have utilized lumped kinetics...

30 July 2024 6,137 0 View

What are the perfect mathematical model for a solar-powered ship implementation?

A computational study of heat flux on cylindrical surfaces using CNT hybrid nanofluids

28 July 2024 4,985 1 View

Why semicircle of nyquist plot is not complete?

While I am doing HER, I noticed that nyquist plots of Electrochemical Impedance Spectroscopy (EIS) is not complete. Will it affect for the Linear Sweep Voltametry (LSV) data? However, I can found...

26 July 2024 7,542 4 View

What is the principle/mechanism behind aging of carbon (graphite) containing refractory mix for isostatically pressed refractories?

The resin bonded carbon containing refractories are aged before use. How time of aging is determined? And mechanism behind aging.

23 July 2024 3,205 0 View