
BCC or FCC lengths are not equal
Closed  Responses: 0
Hello,
While generating FCC or BCC SQS structure the lattice parameter are not exactly equal why is that? For Cubic systems, it should be equal?
I went through your code...
http://nanohub.org/answers/question/2216

Yang Hu
http://nanohub.org/members/260238

Binding and electronic structure of Si with density functional theory
12 Jul 2019  Contributor(s):: David M Guzman, Alejandro Strachan
In this tutorial you will use density functional theory to explore:Binding energy of crystalline siliconElectronic structure, development of its band structureExplore the development of the bandgap

Suprit Chaudhari
I am a final year undergraduate student of Engineering Physics at the Indian Institute of Technology (IIT), Guwahati. I am interested in Nanotechnology and machine learning.
http://nanohub.org/members/224852

3 min. Research Talk: Computational Catalysis  Creating a UserFriendly Tool for Research and Education
31 Jan 2019   Contributor(s):: Kevin Greenman
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...

Ranit Roy
http://nanohub.org/members/217984

DFTLDA Helium
06 Dec 2018   Contributor(s):: Dongsheng Wen, Alejandro Strachan
Calculate ground state energy of Helium atom with DFT.

Electronic Structure and Transport Properties of Graphene on Hexagonal Boron Nitride
06 Dec 2018   Contributor(s):: Shukai Yao, Luis Regalado Bermejo, Alejandro Strachan
Graphene is a zerobandgap conductor with high carrier mobility. It is desired to search for an opening of band structure of graphene such that this kind of material can be applied in electronic devices. Depositing hexagonal Boron Nitride (hBN) opens a bandgap in the band structure of...

DFT Study of Anisotropic Elastic Property of LiCoO2 During Lithium Intercalation and Deintercalation Process
06 Dec 2018   Contributor(s):: Lingbin Meng, Alejandro Strachan
Lithium cobalt oxide (LiCoO2) is a popular cathode material of lithiumion batteries due to its excellent electrochemical properties. In this study, the anisotropic elastic property of LiCoO2 has been studied by comparing the ratio of C11 and C33 between LiCoO2 and CoO2. As a result, the...

Peter Koval
http://nanohub.org/members/215617

Ruqian Wu
http://nanohub.org/members/212824

Ionization Potential of Small Molecules Using DFT
27 Aug 2018   Contributor(s):: Alejandro Strachan
Use DFT simulations to explore the ionization potential (energy required to remove an electron) in atoms and small molecules. Disclaimer: While very powerful, DFT makes well known approximations and the results obtained in this module are approximate.

Computational Catalysis with Density Functional Theory
08 Aug 2018   Contributor(s):: Kevin Greenman, Peilin Liao
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...

Computational Catalysis with DFT
01 Aug 2018   Contributor(s):: Kevin Greenman, Peilin Liao
DFT tool for studying heterogeneous catalysis

Ankush Bharti
http://nanohub.org/members/199269

Ali Muhammad Malik
http://nanohub.org/members/195904

High Pressure DFT Data
20 Feb 2018   Contributor(s):: Austin Zadoks, Sam Reeve, Karthik Guda Vishnu, Alejandro Strachan
Query and retrieve elastic constants and phase stability data from highpressure DFT calculations

S. Vahid Hosseini
I was born Iran on 25 October 1989. I started my BC on PNUM university, than I was accepted in Fedowsi University of Mashhad. I did DFT calculation on Hydrogen storage of carbon nanotubes. in...
http://nanohub.org/members/187235

Dibya Prakash Rai
http://nanohub.org/members/187116

High Throughput DFT Calculation Resources
16 Jun 2017   Contributor(s):: Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan
Python functions / libraries / other resources useful for running High Throughput (querybased) DFT calculations on nanoHUB