How to build Mg(OH)2 and Ca(OH)2 and calculate their effective mass/es

[bikash]

I have been trying to calculate the effective mass/es of Mg(OH)2 and Ca(OH)2 but haven't been able to. How do I build teh structure for Mg(OH)2 and Ca(OH)2 and calculate their effective mass/es.

[Petr Khomyakov]

You may import the structure from the Crystallography Open database.  In the Builder, go to Add->From Plugin->Crystallography Open database, and then search for materials comprised of Mg, O, H chemical elements to find and add to the Stash the one you are interested in. The same can be done for Ca(OH)2.

Regarding effective mass calculation, please have a look at this tutorial http://docs.quantumwise.com/tutorials/effective_mass/effective_mass.html.

[bikash]

I have done that. But i am not able to build it further as per the required set.

[bikash]

I want to build a structure of 2nm thick and calculate the effective mass. hence, please help me in this regard.

[Petr Khomyakov]

To build a 2 nm thick slab, you first read the section on Setting up and passivating an InAs slab in the tutorial http://docs.quantumwise.com/tutorials/inas_2d_mgga/inas_2d_mgga.html. The effective mass calculation is also discussed in that tutorial as well as in the tutorial I mentioned in my previous post.

You may also want to take a look at different functionalities of the Builder in the manual http://docs.quantumwise.com/tutorials/builder_manual/builder_manual.html. This should allow you to get an idea what kind of structure you could build in the VNL.

In general, you may want to go through our manual and tutorials at http://docs.quantumwise.com, where it is also possible to search for information of interest. There are plenty of examples of how to build structures and do calculations in the VNL-ATK.

[bikash]

Thank you Petr Khomyakov Sir. I hope i can get my required issues solved but in case i am not able to would be writing back. Thank you.