Amit Shankar

3 Questions 8 Answers 0 Followers

Questions related from Amit Shankar

How to make crystal that is absorbing NO2 gas?

I want to make crystal structure that is absorbing NO2 gas. while absorbing NO2 gas, it will not interact with the crystal and the crystal structure also remains same. Please kindly suggest me how...

28 July 2016 253 2 View

Which is the better functional than PBE-GGA for structural optimization and elastic properties?

I am calculating elastic properties but the functional used (PBE-GGA) is not giving so close values. is there any other ex/corr functional other than PBE-GGA which gives better result for...

26 April 2016 2,267 7 View

How to calculate the lattice thermal conductivity of a material?

20 April 2016 1,608 14 View