First-Principles Investigation of Excited-State Lattice Dynamics and Mechanical Properties in Diamond

First-Principles Investigation of Excited-State Lattice Dynamics and Mechanical Properties in Diamond

The study of the excited-state properties of diamond is crucial for understanding its electronic structure and surface physicochemical properties, providing theoretical support for its applications in optoelectronic devices, quantum technologies, and catalysis. This research employs Density Function...

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Bibliographic Details
Main Authors: Ying Tian, Fangfang Meng, Duanzheng Wu, Dong Yang, Xiaoma Tao, Zian Li, Jau Tang, Xiang Sun, Junheng Pan
Format: Article
Language:English
Published: MDPI AG 2025-05-01
Series:Micromachines
Subjects:
diamond
electron occupation
excited-state
structural evolution
mechanical property
Online Access:https://www.mdpi.com/2072-666X/16/6/668
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