The electronic, vibrational and dielectric properties of diamond crystals with neutral vacancies: first principles study
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OpenAlex topics: Diamond and Carbon-based Materials Research · Boron and Carbon Nanomaterials Research · High-pressure geophysics and materials
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References (50)
Show source-provided references
1. Diamonds for life: developments in sensors for biomolecules10.3390/app12063000 ↗
2. Field · 1992
3. Surface functionalization and biological applications of CVD diamond10.1557/mrs.2014.99 ↗
4. Diamond surface functionalization: from gemstone to photoelectrochemical applications10.1039/C9TC03381E ↗
5. Recent advances in diamond science and technology: from quantum fundamentals to materials and applications
6. Pan · 1995
7. Zaitsev · 2001
8. A practical guide to using boron doped diamond in electrochemical research10.1039/C4CP04022H ↗
9. Conductive diamond: synthesis, properties, and electrochemical applications10.1039/C7CS00757D ↗
10. Gate oxide electrical stability of p-type diamond MOS capacitors10.1109/TED.2018.2847340 ↗
11. Optoelectronic diamond: growth, properties, and photodetection applications10.1002/adom.201800359 ↗
12. Photoelectrical imaging and coherent spin-state readout of single nitrogen-vacancy centers in diamond10.1126/science.aav2789 ↗
13. Ab initio theory of the nitrogen-vacancy center in diamond10.1515/nanoph-2019-0154 ↗
14. Diamond window diagnostics for nuclear fusion applications — early concepts10.1051/epjconf/20158704007 ↗
15. Dielectric properties of single crystalline diamond wafers with large area at microwave wavelengths, Diamond Relat
16. Diamond windows diagnostics for fusion reactors — updates of the design10.1016/j.fusengdes.2017.04.012 ↗
17. The VN3 defect in diamond: a quantum mechanical simulation of the vibrational spectra and EPR properties10.1016/j.carbon.2020.08.050 ↗
18. Interstitial defects in diamond: a quantum mechanical simulation of their EPR constants and vibrational spectra10.1063/5.0014368 ↗
19. Substitutional nitrogen in diamond: a quantum mechanical investigation of the electronic and spectroscopic properties10.1016/j.carbon.2018.03.091 ↗
20. The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response10.1016/j.carbon.2019.12.031 ↗
21. The vibrational and dielectric properties of diamond with N impurities: first principles study10.1016/j.diamond.2022.109399 ↗
22. Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum mechanical calculations10.1039/C5CP06672G ↗
23. The electronic states of the neutral vacancy in diamond: a quantum mechanical approach10.1007/s00214-016-1813-0 ↗
24. First principles study of the dynamic Jahn-Teller distortion on the neutral vacancy in diamond10.1103/PhysRevB.95.014108 ↗
25. Revisiting the neutral C-vacancy in diamond: localization of electrons through DFT+U10.1016/j.diamond.2017.08.009 ↗
26. Formation of NV centers in diamond: a theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects
27. Vibrational and vibronic structure of isolated point defects: the nitrogen-vacancy center in diamond10.1103/PhysRevB.104.045303 ↗
28. The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum10.1039/C7CP00093F ↗
29. Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties10.1039/C8CP02484G ↗
30. Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations10.1039/C6CP02403C ↗
31. First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals10.1063/5.0023417 ↗
32. Quantum-mechanical condensed matter simulations with CRYSTAL10.1002/wcms.1360 ↗
33. Dovesi · 2017
34. Density‐functional thermochemistry. III. The role of exact exchange10.1063/1.464913 ↗
35. Ab initio approach to molecular crystals: a periodic Hartree-Fock study of crystalline urea10.1063/1.458592 ↗
36. CRYSTAL Basis Sets Library. https://www.crystal.unito.it/basis_sets.html (accessed 25 February 2024)..
37. Ab initio analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules: applications to polyenes C4H6 to C22H2410.1063/1.455480 ↗
38. Extension of the Genkin and Mednis Treatment for dynamic polarizabilities and hyperpolarizabilities of infinite periodic systems. I. Coupled perturbed Hartree–Fock theory10.1063/1.481907 ↗
39. Calculation of the infrared intensity of crystalline systems. A comparison of three strategies based on Berry phase, Wannier function, and coupled-perturbed Kohn–Sham methods10.1021/acs.jpcc.8b08902 ↗
40. Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory
41. Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments
42. Use of site symmetry in supercell models of defective crystals: polarons in CeO210.1039/C6CP08582B ↗
43. First-principles calculations of oxygen interstitials in corundum: a site symmetry approach10.1039/C7CP04045H ↗
44. Pierson · 1993
45. Magnetic-resonance measurements on the 5A2 excited state of the neutral vacancy in diamond10.1103/PhysRevB.52.12657 ↗
46. Cross-sectional Raman microscopy of MeV implanted diamond10.1016/0168-583X(96)80036-X ↗
47. Raman investigation of damage caused by deep ion implantation in diamond10.1103/PhysRevB.62.5461 ↗
48. Counting vacancies and nitrogen-vacancy centers in detonation nanodiamond10.1039/C6NR01888B ↗
49. The interaction of radio-frequency fields with dielectric materials at macroscopic to mesoscopic scales10.6028/jres.117.001 ↗
50. Simulations of large multi-atom vacancies in diamond10.1016/j.diamond.2010.05.001 ↗