Messages

1

General Questions and Answers / charge point defect

« on: February 8, 2020, 08:35 »

hello everyone,
i have made supercell of tio2  and doped with non metal and i want to calculate formation energy for ti -rich and o-rich condition. for that i need to specify chemical potential of ti and o. so how to specify ti and o  chemical potential in order to get ti or o rich condition  using charge point defect.

2

General Questions and Answers / how to calculate formation energy for co-doped supercell

« on: February 2, 2020, 09:59 »

hello everyone,
I want to calculate the formation energy for co doped supercell. I have made supercell of Tio2  and i want to doped it by substituting one V in place of Ti and one N atom in place of O atom. so i don't know how to get formation energy for it using quantum atk. i have gone through the tutorial on formation energy calculation for GaAs.  can i follow the same procedure for codoped supercell. because tutorial is given for single atom  substitution. or we need to calculate formation energy manually using following formula
 E(MN-S/TIO2)FORM = E(DOPED)-E(PURE)-µMn-µS+µTi+µO

3

General Questions and Answers / Surface slab calculation

« on: December 26, 2019, 07:03 »

hi everyone,
I m working on brookite TiO2. i want to calculate the properties for diffrent low index surfaces of brookite TiO2. also want to study surface termination effect.  so i want to know how to make oxygen terminated slab and ti terminated slab in quantum atk 2018.03

4

General Questions and Answers / how to do lattice constant minimization for orthorhombic crystal ?

« on: April 11, 2019, 09:24 »

hello everyone,
 i want to know the procedure for lattice constant minimisation after getting optimised structure in quantum atk for orthorhombic crystal.

5

General Questions and Answers / Steps to do geometric optimization of V2O3

« on: October 24, 2018, 10:06 »

hello everyone,
  I m new user of this software. i just want to know how to optimize the crystal structure , how to calculate density of state and total energy for crystal. specially i  want to know how to do these for vanadium oxide.
  thank u...