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Questions related from Bernard Lalroliana
Most of the literature that I have come across mainly describes about the importance or impacts of states around the Fermi level in the E-K diagram (energy band diagram). But I have come across...
26 January 2024 6,508 1 View
My compound under investigation are cubic and construct corresponding 2x2x2 supercell. Properties like optical and mechanical seems to be correct as expected. But problem arises in their...
05 September 2023 8,223 6 View
I have found some discussions suggesting real space approach instead of reciprocal space for large systems. What is the logic behind this real space approach? Dosen't DFT approach always only...
08 May 2023 4,686 8 View
The current study of certain compounds are semi conducting in their bulk but transits to metallic of half metallic when surfaces are built from corresponding bulk structure. Although I have a...
18 April 2023 3,954 1 View
I have come across many articles and publications that calculates their surface energies for certain compounds. The most general and perhaps the common formula used is Esurface=1/2A(Etot-N*Ebulk)...
16 February 2023 6,938 11 View
My interested thin film compound of study are reported to have optical band gaps from experiments; while my DFT calculations shows half metallic properties. My DFT Optical properties calculations...
02 February 2023 3,447 2 View
I had performed DFT calculations on electronic properties and analysis on electronic band structure is required for my research. I had approach several papers and literatures but I don't find such...
09 November 2022 8,066 4 View
VASP can give output for seebeck coefficient wrt these three given axis - temperature, carrier concentration and chemical potential. I am plotting the seebeck coefficient against chemical...
29 July 2022 9,910 9 View
I am a newly inducted research scholar doing my research in properties of thermoelectrics. Various sources indicated that PHONO3PY is a good package for calculating lattice thermal conductivity. I...
22 July 2022 4,429 4 View
