I want to know the Wyckoff position of Ti and O atoms in TiO2 (Anatase). Is there any method to calculate these atomic coordinates? Kindly help me.
I think excluding some specific areas , mostly wastes of money. What you says..?
06 July 2018 9,369 15 View
Suggestion please
03 April 2018 8,332 0 View
I am getting the lowering nature both the strain and stress with increasing Mn-concentration in TiO2. Moreover crystallize size is also decreasing with Mn-doping. Need a suitable reason!!!?
10 November 2017 6,503 1 View
Please suggest me a more reliable software to fitting the UPS (Ultraviolet Photoelectron Spectroscopy) data
02 March 2017 3,186 2 View
I want to investigate the spectroscopic change in TiO2 loaded DNA. Can anyone suggest me the experimental method?
02 March 2017 2,129 2 View
In my case, i have doped iron into TiO2 (up to 5%)and found that there is a higher theta value shifting in XRD data. Is any case where it occurs? Please if possible suggest me any paper to which I...
01 February 2017 4,855 1 View
I want to calculate Ti-O and Fe-O bond length and hence bond strength for TiO2. Actually, I want to compare the bond energy when Fe is doped into TiO2. I also want to know that what is the...
01 February 2017 8,983 4 View
Is there any free online software to calculate lattice parameter from XRD data?
11 December 2016 9,430 8 View
Actually, I want to do quantitative analysis of the two phases at different temperature but due to some error in input file or may be in input parameter mainly Wycoff position I can't.
10 November 2016 9,661 0 View
How one can fit the MH data ?
10 November 2016 2,221 0 View
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
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
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
The first pdf file I uploaded had an error. So I uploaded an updated, corrected pdf of that paper with a different pdf name. I dpon't want the old copy to be download or read.
07 August 2024 9,508 1 View
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
If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...
03 August 2024 4,787 2 View
If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...
03 August 2024 3,927 2 View
I fabricated Ti3C2Tx using concentrated HF 40%, I plot an XRD as attached image below.. please let to know if I obtained it or not.
02 August 2024 6,789 4 View
I'm trying to calculate the tolerance factors of the hydride perovskite and the value calculated by me and the reported values are contradictory. Need more clarity in using the correct ionic radii...
01 August 2024 2,614 1 View
Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer
30 July 2024 3,354 1 View