# Fileset

[HasegawaK_JCSJ2022_SI.pdf](https://mdr.nims.go.jp/filesets/1b254778-1d8d-4a34-af3a-90443346c356/download)

## Creator

Kota Hasegawa, [Takao Shimizu](https://orcid.org/0000-0001-9508-7601), [Naoki Ohashi](https://orcid.org/0000-0002-4011-0031)

## Rights

[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Lattice deformation and phase transition of aluminum nitride studied by density functional theory calculations](https://mdr.nims.go.jp/datasets/85ff19fe-deb9-421e-a066-51d070ef706f)

## Fulltext

Supporting information: Hasegawa et al. 1  Supporting Information  Lattice deformation and phase transition of aluminum nitride studied by density functional theory calculation  Kota HASEGAWA1,2, Takao SHIMIZU2,3, Naoki OHASHI1,2,4  1 Interdisciplinary Graduate school of Engineering Sciences, Kyushu University, 6-1 Kasuga-koen, Kasuga, Fukuoka 816-8580, Japan 2  National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan 3 JST-PRESTO, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi-shi, Saitama 332-0012, Japan 4  Materials Research Center for Element Strategy (MCES), Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama, Kanagawa 226-8503, Japan.  S-1. Total energy in wurtzite-type AlN In the main text, the variation of lattice parameters of wurtzite-type (WZ-type) phase under external uniaxial pressure is shown in Fig. 1, and Fig. 5(a) shows variation of enthalpy of the WZ-type phase under the external pressure as a function of a-axis lattice constant (a0). Here, variation of total energy in AlN under uniaxial pressure is shown in Fig. S1 as a function of a0 for comparison with Fig. 5(a). It is clearly indicated that total energy takes minima when AlN was free from strain and a0 was converged at 3.1208 Å. That confirms that AlN with a0=3.1208 and c0= 4.9969 Å is the fully relaxed equilibrium values under present calculation conditions.                       Figure S1   Total energy in AlN crystallized in wurtzite-form as a function of assumed a-axis length.