Can two polymorph of same compound be metal and semiconductor ?
Thank You
Shilendra
Transformation from the semiconducting to the metallic phase is usual for the colossal magnetoresistive materials. Hundreds of such phases are known.
Dear All, When I am plotting real and imaginary part of dielectric constant from p4vasl using vasprun.xml, it is showing opposite trend whatever values in OUTCAR file for real and imaginary...
01 February 2019 812 3 View
Dear VASP users I am doing MD simulation of 100 surface with 15 Angs. vacuum. My problem is that my run stops automatically after 2 iteration (I gave NSW=5000). I have changed KPOINTS, NPAR...
05 June 2018 8,763 5 View
When we do spin polarized calculation then we get magnetic moment after each iteration if system is magnetic. In that case how does confirm type of magnetism ferro or antiferro in the system. Is...
11 December 2017 4,974 6 View
What is the reason behind occurrence of polymorphs of same crystal. Few crystal have more polymorphs and few have less and corresponding different oxidation state of different polymorph why is it...
11 December 2017 2,060 3 View
If formation energy is positive and it is increasing on increasing doping percentage in host matrix. How does confirm doping and phase segregation from formation energy. At what value of formation...
09 October 2017 6,385 0 View
I took two type of POSCAR of O2 molecule which is attached here. 1st Case O atom in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1)...
09 October 2017 3,520 0 View
Can we correlate change in oxidation state of an atom by change in corresponding bader charge ? For example lower valent dopant in host matrix changes the oxidation state of host atom. Can we...
08 September 2017 2,476 3 View
For example in SiO4 lattice Si having 4 valence electron and making bond with 4 oxygen if we are replacing 1 Si atom by Al (having 3 valence electrons) then what will be the charge on...
02 March 2017 5,187 1 View
I want to simulate XPS spectra from DFT using VASP code. Any basic tutorial and literature regarding the same. Any other compatible DFT software for simulating XPS spectra. Thank You All Shilendra
02 March 2017 4,598 0 View
Dear All, I took zeolite zsm5 (MFI framwork) structure CIF file from zeolite database http://europe.iza-structure.org/IZA-SC/ft.php It's cif file when I am opening in VESTA it is showing O 26...
01 February 2017 5,344 2 View
I'm targeting to deploy a mesh network and manually configure MANET routing protocols. I'm preparing scenarios, architectures, and hard devices needed to do that. Are there some step-by-step...
03 March 2021 1,931 5 View
I have dataset which shows the length of power lines. I need to classify the lines based on the line length. Is there a rule to classify the High voltage (HV) and low voltage (LV) lines based on...
03 March 2021 4,116 4 View
The range of forms and sizes of cavities in rock is very big. Is there a classification scheme for rock cavities regarding their size and shape?
02 March 2021 4,511 3 View
Is there a powerful system for the security of the systems distributed on IoT systems?
02 March 2021 3,858 10 View
In some materials, properties such as band gap, thermal conductivity differ along different crystallographic axes. What are the basics?
01 March 2021 1,923 3 View
Which is suitable for use with Python? MySQL or SQL Server? What is your suggestion?
01 March 2021 3,422 3 View
I am a research scholar working on heavy metal stress on plants. I will be doing biochemical characterisation( protein, carbohydrate, proline, antioxidant enzymes and many more assays) at interval...
01 March 2021 6,999 3 View
I like to do project in laser measurement system. My objective is to eliminate or reduce the cosine error, abbe error in Laser measurement system. I have Rhenishaw XL80 system. Please tell the...
28 February 2021 4,890 3 View
Is the period to autoclave not enough? The inoculation in a hood and flame and UV and alcohol.
27 February 2021 9,356 3 View
Hi every body I need to collect datasets from different source to work on recommendation system algorithms, could you advise me how collect data?
27 February 2021 7,063 7 View