Strong piezoelectric response in stable TiZnN2, ZrZnN2, and HfZnN2 found by ab initio high-throughput approach

DOI10.5281/zenodo.5530535Zenodo5530535MaRDI QIDQ6708433FDOQ6708433

Dataset published at Zenodo repository.

Ferenc Tasnadi, Bjorn Alling, Carl Andersson, Rickard Armiento, Christopher Tholander

Publication date: 8 December 2016

Copyright license: MIT license

Description

Thephase diagramsof the Ti-Zn-N, Zr-Zn-N, and Hf-Zn-N systems are determined using large-scale high-throughput density functional calculations. In total 12,815 relaxed structures are shared alongside their energy calculated using the VASP DFT code. The High-Throughput Toolkit was used to manage the calculations. A README file is included that describes how to load the data and the contents of the DataFrame.

This page was built for dataset: Strong piezoelectric response in stable TiZnN2, ZrZnN2, and HfZnN2 found by ab initio high-throughput approach