研究目的
Investigating the effects of spin-orbit coupling on the optical response of materials, including isolated atoms, monolayer transition-metal dichalcogenides, and topological insulators.
研究成果
The study concludes that while the effects of the commutator arising from spin-orbit coupling on the optical matrix elements are significant in isolated atoms (up to 14% for Bi), they are much smaller in monolayer transition-metal dichalcogenides and topological insulators (less than 1%). This suggests that for these materials, it is sufficient to calculate optical matrix elements without considering the commutator arising from spin-orbit coupling, provided the electronic structure is accurately described.
研究不足
The study is limited by the computational methods and approximations used, such as the generalized gradient approximation in DFT calculations. The effects of many-body interactions and excitonic effects are not fully accounted for in the current approach.
1：Experimental Design and Method Selection:
The study employs density functional theory calculations within the generalized gradient approximation to investigate the effects of spin-orbit coupling on optical matrix elements. A formalism that separates a fully relativistic Kleinman-Bylander pseudopotential into scalar-relativistic and spin-orbit-coupling parts is used.
2：Sample Selection and Data Sources:
The study examines isolated atoms from H (Z = 1) to Bi (Z = 83), monolayer transition-metal dichalcogenides (MoS2, MoSe2, WS2, WSe2), and topological insulators (Bi2Se3, Bi2Te3).
3：3). List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Computational tools include the QUANTUM ESPRESSO package for DFT calculations and the YAMBO code for optical matrix elements and dielectric function calculations. Fully relativistic KB pseudopotentials generated by the ONCVPSP code are used.
4：Experimental Procedures and Operational Workflow:
The study involves calculating the contribution of the commutator arising from spin-orbit coupling to the squared optical matrix elements and comparing the results obtained with and without considering the commutator.
5：Data Analysis Methods:
The difference between the squared optical matrix elements obtained with and without the commutator arising from spin-orbit coupling is analyzed to assess its importance.
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