Subhajit Sau

4 Questions 3 Answers 0 Followers

Questions related from Subhajit Sau

How to include van der waals effect in PBEsol functional ?

I have a layered structure and I want to include van der Waals effect in optimization calculation. I ran calculation with GGA=PS and then added tag VDW_S6=0.75 and ran calculation again. I see no...

29 May 2022 7,784 1 View

How to calculate Spontaneous polarsation using Berry phase in Quantum espresso ?

I want to calculate Sp. Polarisation and direction for the rhombohedral structure of BaTiO3. Can anyone help me with any sample input file for the calculation of polarisation? And please explain...

20 September 2021 6,484 1 View

Why covalent nature of bonds leads to FE instability , at least how much hybridization is needed to cause instability ?

In a paper, it was mentioned that the density of states shows considerable hybridization among Ti 3d, Bi 6p, and O 2p states indicating covalent nature of the bonds leading to ferroelectric...

21 July 2021 8,736 1 View

Ferroelectrics phase transitions

I was reading the paper " Origin of ferroelectricity in perovskite oxides (1992)". I found a statement here: "The relative contributions of elastic energy, long-range coulomb interactions, and...

01 January 1970 9,885 0 View