期刊
JOURNAL OF APPLIED PHYSICS
卷 122, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4985775
关键词
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资金
- Leverhulme Trust via M. A. Moram's Research Leadership Award [RL-007-2012]
- Royal Society through a University Research Fellowship
- EPSRC [EP/L000202]
- ARCHER UK National Supercomputing Service
- Engineering and Physical Sciences Research Council [EP/L000202/1, 1489536] Funding Source: researchfish
- EPSRC [EP/L000202/1] Funding Source: UKRI
We have determined the structural and lattice dynamical properties of the orthorhombic, wide band gap semiconductors MgSiN2 and MgGeN2 using density functional theory. In addition, we present the structural properties and Raman spectra of MgSiN2 powder. The structural properties and lattice dynamics of the orthorhombic systems are compared to those of wurtzite AlN. We find clear differences in the lattice dynamics between MgSiN2, MgGeN2 and AlN, for example, we find that the highest phonon frequency in MgSiN2 is about 100 cm(-1) higher than the highest frequency in AlN, and that MgGeN2 is much softer. We also provide the Born effective charge tensors and dielectric tensors of MgSiN2, MgGeN2 and AlN. Phonon related thermodynamic properties, such as the heat capacity and the entropy, have also been evaluated and are found to be in very good agreement with available experimental results. Published by AIP Publishing.
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