QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on August 6, 2015, 19:33

Title: Electric field tensor
Post by: GJK on August 6, 2015, 19:33

Hi,

To determine the electronic property of a material we can do NQR studies(nuclear quadrupole resonance). How to calculate the electric field tensor qzz using ATK for a bulk ???

Title: Re: Electric field tensor
Post by: zh on August 7, 2015, 02:26

The calculation of electric field tensor needs the information of all electron charge density. One possible way is to use the AbinitCalculator in the latest version and the PAW potential, because Abinit code has implemented the the functionality of calculation of electric field gradient(http://www.abinit.org/doc/helpfiles/for-v7.6/tutorial/lesson_nuc.html).

Alternatively, you may use the LAPW method based  open source codes such as ELK.