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...

02 March 2016 5,833 4 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...

07 August 2014 8,893 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?

07 August 2014 3,086 7 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...

06 July 2014 9,426 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...

06 July 2014 7,850 2 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View