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Keyword [first-principles]
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1. Theoretical Studies On Sodium Clusters, Bismuth Nanotubes And Si(15,3,23) Surface With First-Principles Methods
2. First-principles Study Of Mechanical Properties For Transition Metals And Their Carbides And Nitrides
3. First-Principles Study Of The Structural And Electronic Properties For The Small Metal Clusters And Diluted Magnetic Semiconductors
4. First-Principles Study On Surface Kinetics And Metallic Quantum Well Systems
5. First-principles Studies And Designs On Some Low-dimensional Structures And Devices
6. First-Principles Study Of Electronic Structure Of Complex In Structural Materials
7. Theoretical Study Of Ferroelectric Thin Films And Ferroelectric Superlattices
8. The Study Of The Interaction Between Carbon Nanotubes And Transition Metal Clusters By First-principles Calculation
9. First-Principles Study Of Electronic And Magnetic Properties Of AA'FeReO6 And La2NaRuO6 Double Perovskite Structures.
10. First-principles Studies On Electronic Structures Of Compounds Containing Local D/f Electrons
11. Computational Studies Of Structure And Interactions Between Biological Molecules
12. Magnetic Properties Of Materials Induced By Impurities And Vacancies From First Principles
13. Research On Elastic And Thermodynamic Properties For MgO, C-BN And Other Crystal Under High Pressure
14. First-Principles Study Of The Structural And Electronic Properties For ZnO Series And GaN Based Diluted Magnetic Semiconductors
15. Microstructures And Formation Mechanisms Of Au On Si(111)-7×7 Surfaces
16. First-Principles Study Of Phase Transition Of Solid Oxygen Under High Pressure
17. First-Principles Investigations On The Enhanced Thermoelectric Performance For PbTe Under High Pressure
18. First-Principles Study Of Phonons And Electron-phonon Coupling In Several Materials At High Pressures
19. First Principles Investigations For Electronic Transport Properties Of Functional Organic Molecular Devices
20. Electronic Structure And Magnetism Of Oxide-based Ferromagnetic Semiconductors
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