Shuai Zhao

6 Questions 2 Answers 0 Followers

Questions related from Shuai Zhao

How can I calculate the tolerance factor for double perovskites?

We know that the tolerance factor t is generally represented: t = (rA+rO) / [sqrt(2)*(rB+rO)] where r is the ionic radius for the perovskite ABO3. But for the double perovskites A2B'B''O6, how to...

03 March 2016 5,996 4 View

How can I calculate the guarantee of accuracy from the plane wave basis kinetic energy cutoff, Monkhorst-Pack mesh and Supercells atoms number?

How to calculate the guarantee of accuracy from the plane wave basis kinetic energy cutoff, Monkhorst-Pack mesh and Supercells atoms number? I read "... using a plane wave basis kinetic energy...

08 August 2014 3,131 7 View

How can I remove the atoms in the charge density displayed by Xcrysden?

Hi all, I used Xcrysden to display the charge density. Anyone know how to remove the atoms from the charge density in Xcrysden? I just want the charge density distribution without the...

08 August 2014 9,993 1 View

Is it possible to calculate the optical absorption of INORGANIC materials with TDDFT?

There are many papers about the optical absorption of organic or quantum dots solar cells that are calculated by Time-dependent density functional theory (TDDFT). But I rarely read papers using...

08 August 2014 8,939 4 View

How do you align the bands gap of different materials?

Hi, all. I calculated the bands structure and am trying to compare its vary with doping. I would like to align the highest occupied and lowest unoccupied energy level of SrTiO3 like the attachment...

07 July 2014 9,462 3 View

Can we determine a semiconductor by the position of its Fermi energy level?

Hi, all. As a semiconductor, the Fermi energy level is in the forbidden band between the conduction and valance band. After doped by other atoms, such as Al doped into ZnO, the Fermi energy level...

07 July 2014 7,891 2 View