First‐Principles Study on Properties of Ternary Nitrides SrXN<sub>2</sub> (X = Ti, Zr, Hf) under Pressure
The structural, mechanical, electronic, optical, and thermodynamic properties of ternary nitrides SrXN 2 (X = Ti, Zr, Hf) under pressure (0–8 GPa) are studied by first‐principles calculation. SrXN 2 is thermodynamically and mechanically stable in the considered pressures range. The increase in pressure reduces the bandgap of SrXN 2 . The dielectric constant ε 1 (0), reflectivity R (0), and static refractive index n (0) of SrXN 2 increase with the increase of pressure. Moreover, the Debye temperature of SrXN 2 under different pressures is also calculated.
Authors
- Yong Cao (ORCID: https://orcid.org/0000-0002-4954-7248)
- Linjie Miao
- Lei Sun (ORCID: https://orcid.org/0000-0002-1687-0444)
Institutions
- Kunming University of Science and Technology (CN)
Publication Details
- Journal
- physica status solidi (b)
- Published
- 2025-02-04
- DOI
- https://doi.org/10.1002/pssb.202400485
- Primary Topic
- Inorganic Chemistry and Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Analysis and Testing Foundation of Kunming University of Science and Technology