Anisotropic thermal expansion of SnSe from first-principles calculations based on Grüneisen's theory
文献信息
Gang Liu, Jian Zhou, Hui Wang
Based on Grüneisen's theory, the elastic properties and thermal expansion of bulk SnSe with the Pnma phase are investigated by using first-principles calculations. Our numerical results indicate that the linear thermal expansion coefficient along the a direction is smaller than the one along the b direction, while the one along the c direction shows a significant negative value, even at high temperature. The numerical results are in good accordance with experimental results. In addition, generalized and macroscopic Grüneisen parameters are also presented. It is also found that SnSe possesses negative Possion's ratio. The contributions of different phonon modes to NTE along the c direction are investigated, and it is found that the two modes which make the most important contributions to NTE are transverse vibrations perpendicular to the c direction. Finally, we analyze the relation of elastic constants to negative thermal expansion, and demonstrate that negative thermal expansion can also occur even with all positive macroscopic Grüneisen parameters.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














