Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

Journal of Chemical Theory and Computation

Volumn 11, Issue 7, 2015, Pages 3245-3258

  Ferrari, Anna Maria ^a   Orlando, Roberto ^a   Rérat, Michel ^b  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84941102124     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/acs.jctc.5b00199     Document Type: Article

References (58)

1. 24 J. Chem. Phys. 1988, 89, 385-395
2. Ferrero, M.; Rérat, M.; Orlando, R.; Dovesi, R. The Calculation of Static Polarizabilities of 1-3D Periodic Compounds. the Implementation in the Crystal Code J. Comput. Chem. 2008, 29, 1450-1459
3. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J. et al., CRYSTAL14 User's Manual; University of Torino: Torino, Italy, 2014.
4. Dovesi, R.; Orlando, R.; Zicovich-Wilson, C. M.; Civalleri, B.; Maschio, L.; Erba, A.; Casassa, S.; Ferrabone, M.; Pierre, M. D. L.; D'Arco, P. et al. CRYSTAL14: A Program for the Ab Initio Investigation of Crystalline Solids Int. J. Quantum Chem. 2014, 114, 1287-1317
5. Ferrero, M.; Rérat, M.; Orlando, R.; Dovesi, R.; Bush, I. J. Coupled Perturbed Kohn-Sham Calculations of Static Polarizabilities of Periodic Compounds J. Phys. Conf. Ser. 2008, 117, 12016
6. Bernasconi, L.; Tomić, S.; Ferrero, M.; Rérat, M.; Orlando, R.; Dovesi, R.; Harrison, N. M. First-Principles Optical Response of Semiconductors and Oxide Materials Phys. Rev. B 2011, 83, 195325
7. Erba, A.; Dovesi, R. Photoelasticity of Crystals from Theoretical Simulations Phys. Rev. B 2013, 88, 045121-1-045121-8
8. 3: Piezoelectric, Dielectric, Elastic, and Photoelastic Properties from Ab Initio Simulations Phys. Rev. B 2014, 89, 045103-1-045103-9
9. Karna, S. P.; Dupuis, M. Frequency Dependent Nonlinear Optical Properties of Molecules: Formulation and Implementation in the HONDO program J. Comput. Chem. 1991, 12, 487-504
10. Lorenz, M.; Usvyat, D.; Schütz, M. Local Ab Initio Methods for Calculating Optical Band Gaps in Periodic Systems. I. Periodic Density Fitted Local Configuration Interaction Singles Method for Polymers J. Chem. Phys. 2011, 134, 094101-1-094101-14
11. Lorenz, M.; Maschio, L.; Schütz, M.; Usvyat, D. Local Ab Initio Methods for Calculating Optical Band Gaps in Periodic Systems. II. Periodic Density Fitted Local Configuration Interaction Singles Method for Solids J. Chem. Phys. 2012, 137, 204119-204214
12. Olevano, V.; Reining, L. Excitonic Effects on the Silicon Plasmon Resonance Phys. Rev. Lett. 2001, 86, 5962
13. Rohlfing, M.; Louie, S. G. Electron-Hole Excitations in Semiconductors and Insulators Phys. Rev. Lett. 1998, 81, 2312-2315
14. Aspnes, D. E.; Studna, A. A. Dielectric functions and optical parameters of Si, Ge, GaP, GaAs, GaSb, InP, InAs, and InSb from 1.5 to 6.0 eV Phys. Rev. B 1983, 27, 985-1009
15. Philipp, H. R.; Ehrenreich, H. Optical Properties of Semiconductors Phys. Rev. 1963, 129, 1550-1560
16. Lautenschlager, P.; Garriga, M.; Cardona, M. Temperature Dependence of the Dielectric Function and Interband Critical Points in Silicon Phys. Rev. B 1987, 36, 4821-4830
17. Onida, G.; Reining, L.; Rubio, A. Electronic Excitations: Density-Functional versus Many-Body GreenÀZs-Function Approaches Rev. Mod. Phys. 2002, 74, 601-659
18. Marques, M. A. L.; Vidal, J.; Oliveira, M. J. T.; Reining, L.; Botti, S. Density-Based Mixing Parameter for Hybrid Functionals Phys. Rev. B 2011, 83, 035119-1-035119-5
19. Skone, J. H.; Govoni, M.; Galli, G. Self-Consistent Hybrid Functional for Condensed Systems Phys. Rev. B 2014, 89, 195112-1-195112-12
20. Kronik, L.; Stein, T.; Refaely-Abramson, S.; Baer, R. Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals J. Chem. Theory Comput. 2012, 8, 1515-1531
21. Eisenberg, H. R.; Baer, R. A New Generalized Kohn-Sham Method for Fundamental Band-Gaps in Solids Phys. Chem. Chem. Phys. 2009, 11, 4674-4680
22. Brothers, E. N.; Izmaylov, A. F.; Scuseria, G. E.; Kudin, K. N. Analytically Calculated Polarizability of Carbon Nanotubes: Single Wall, Coaxial, and Bundled Systems J. Phys. Chem. C 2008, 112, 1396-1400
23. Izmaylov, A. F.; Brothers, E. N.; Scuseria, G. E. Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems J. Chem. Phys. 2006, 125, 224105-9
24. Izmaylov, A. F.; Scuseria, G. E. Why are Time-Dependent Density Functional Theory Excitations in Solids Equal to Band Structure Energy Gaps for Semilocal Functionals, and How Does Nonlocal Hartree-Fock-type Exchange Introduce Excitonic Effects? J. Chem. Phys. 2008, 129, 034101
25. Hirata, S.; Head-Gordon, M.; Bartlett, R. J. Configuration Interaction Singles, Time-Dependent Hartree-Fock, and Time-Dependent Density Functional Theory for the Electronic Excited States of Extended Systems J. Chem. Phys. 1999, 111, 10774
26. Otto, P. Calculation of the Polarizability and Hyperpolarizabilities of Periodic Quasi-one-dimensional Systems Phys. Rev. B 1992, 45, 10876-10885
27. Rérat, M.; Ferrero, M.; Amzallag, E.; Baraille, I.; Dovesi, R. Comparison of the Polarizability of Periodic Systems Computed by Using the Length and Velocity Operators J. Phys. Conf. Ser. 2008, 117, 012023
28. Rice, J. E.; Amos, R. D.; Colwell, S. M.; Handy, N. C.; Sanz, J. Frequency Dependent Hyperpolarizabilities with Application to Formaldehyde and Methyl Fluoride J. Chem. Phys. 1990, 93, 8828-8839
29. Dirac, P. A. M. Note on Exchange Phenomena in the Thomas-Fermi Atom Proc. Cambridge Philos. Soc. 1930, 26, 376
30. Vosko, S. H.; Wilk, L.; Nusair, N. Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis Can. J. Phys. 1980, 58, 1200
31. Perdew, J. P.; Burke, K.; Ernzehof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
32. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
33. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
34. CRYSTAL14 website (http://www.crystal.unito.it/basis-sets.php).
35. Durand, E. Solutions Numériques des Equations Algébriques, Iⅈ Masson: Paris, 1960.
36. Wynn, P. Acceleration Techniques for Iterated Vector and Matrix Problems Math. Comput. 1962, 16, 301-322
37. Brezinski, C. Some Results and Applications Abouts the Vector ∈-Algorithm J. Math. 1974, 4, 335
38. Siebling, J. Optische Eigenschaften des Einkristallinen Siliziums aus Elektronenenergieverlustmessungen Z. Phys. B 1978, 31, 355
39. Green, M. A. Self-Consistent Optical Parameters of Intrinsic Silicon at 300 K Including Temperature Coefficients Sol. Energy Mater. Sol. Cells 2008, 92, 1305
40. Logothetidis, S.; Petalas, J. Dielectric Function and Reflectivity of 3C-Silicon Carbide and the Component Perpendicular to the c Axis of 6H-Silicon Carbide in the Energy Region 1.5-9.5 eV J. Appl. Phys. 1996, 80, 1768
41. Theodorou, G.; Tsegas, G.; Kaxiras, E. Theory of Electronic and Optical Properties of 3C-SiC J. Appl. Phys. 1999, 85, 2179
42. Heidt, A.; Chen, T.; Finger, F.; Rau, U.; Mayer, J.; Luysberg, M. Structure and Electronic Properties of Μc-SiC:H for Photovoltaic Applications J. Phys. Conf. Series 2011, 326, 012019
43. Kunz, A. B. Study of the Electronic Structure of Twelve Alkali Halide Crystals Phys. Rev. B 1982, 26, 2056
44. Roessler, D. M.; Walker, W. C. Electronic Spectrum of Crystalline Lithium Fluoride J. Phys. Chem. Solids 1967, 28, 1507-1515
45. Roessler, D. M.; Walker, W. C. Optical Constants of Magnesium Oxide and Lithium Fluoride in the Far Ultraviolet J. Opt. Soc. Am. 1967, 57, 835-836
46. Caliebe, W. A.; Soininen, J. A.; Shirley, E. L.; Kao, C.-C.; Hamalainen, K. Phys. Rev. Lett. 2004, 84, 3907-3910
47. Creuzburg, M. Energieverlustspektren der Alkalihalogenide und der Metalle Cu, Ag und Au und Vergleich mit Optischen Messungen Z. Phys. 1966, 196, 433
48. Perdew, J. P.; Zunger, A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems Phys. Rev. B 1981, 23, 5048-5079
49. Pemmaraju, C. D.; Sanvito, S.; Burke, K. Polarizability of molecular chains: A self-interaction correction approach Phys. Rev. B 2008, 77, 121204(R)-1-121204(R)-4
50. van Leeuwen, R.; Baerends, E. J. Exchange-Correlation Potential with Correct Asymptotic Behavior Phys. Rev. A 1994, 49, 2421-2431
51. Paier, J.; Marsman, M.; Kresse, G. Dielectric Properties and Excitons for Extended Systems from Hybrid Functionals Phys. Rev. B 2008, 78, 121201(R)-1-121201(R)-4
52. Zucca, R. R. L.; Shen, Y. R. Wavelength-Modulation Spectra of Some Semiconductors Phys. Rev. B 1970, 1, 2668-2676
53. Weast, R. C. Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 1989
54. Dalven, R. Temperature Coefficient of the Energy Gap of β-Silicon Carbide J. Phys. Chem. Solids 1965, 26, 439
55. Nishino, S.; Powell, J. A.; Will, H. A. Production of Large-Area Single-Crystal Wafers of Cubic SiC for Semiconductor Devices Appl. Phys. Lett. 1983, 42, 460
56. Li, Y.; Lin-Chung, P. J. Band Structure and Electronic Properties of Native Defects in Cubic SiC Phys. Rev. B 1987, 36, 1130-1135
57. Lyle, P.; Choyke, W. J. Static Dielectric Constant of SiC Phys. Rev. B 1970, 2, 2255-2256
58. Burstein, E.; Perkowitz, S.; Brodsk, M. H. The Dielectric Properties of the Cubic IV-VI Compound Semiconductors J. Phys., Colloq. C4 1968, 29, 78-83