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Questions related from Bernard Lalroliana
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 4,680 8 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 6,930 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 3,436 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 8,060 4 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 4,417 4 View