scholarly journals DFT studies of refractive index of boron-doped diamond

2018 ◽  
Vol 10 (2) ◽  
pp. 39 ◽  
Author(s):  
Bartłomiej Dec ◽  
Robert Bogdanowicz
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Fused Silica ◽  
Band Gaps ◽  
Optical And Electrical Properties ◽  
Boron Doped Diamond ◽  
Functional Theory ◽  
Long Period ◽  
Boron Doped

The density functional theory is one of the optimal solutions in calculation of optical properties of materials on the quantum scale. In this paper, we have investigated refractive index of a boron-doped diamond structure with the usage of Atomistic Toolkit software from Synopsys. During this study, various methods and pseudopotentials were checked to obtain an optimal performance-accuracy method for calculation of such materials. Leading method used in calculation was used meta-GGA with Fritz-Haber Institute pseudopotential. Full Text: PDF ReferencesW. Kohn and L. J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects", Phys. Rev., vol. 140, no. 4A, pp. A1133–A1138 (1965). CrossRef J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized Gradient Approximation Made Simple", Phys. Rev. Lett., vol. 77, no. 18, pp. 3865–3868 (1996). CrossRef Y. Yan, J. Gong, and Z. Zong, "Superconductivity of p-type diamond (001) and (111) thin films: Ab initio calculations", Thin Solid Films, vol. 518, no. 17, pp. 4989–4996 (2010). CrossRef M. P. Desjarlais, "Density functional calculations of the reflectivity of shocked xenon with ionization based gap corrections", Contributions to Plasma Physics, vol. 45, no. 3–4, pp. 300–304 (2005). CrossRef L. G. Ferreira, M. Marques, and L. K. Teles, "Approximation to density functional theory for the calculation of band gaps of semiconductors", Physical Review B, vol. 78, no. 12, (2008). CrossRef J. M. Soler et al., "The SIESTA method for ab initio order- N materials simulation", Journal of Physics: Condensed Matter, vol. 14, no. 11, pp. 2745–2779 (2002). CrossRef L. Kleinman and D. M. Bylander, "Efficacious Form for Model Pseudopotentials", Phys. Rev. Lett., vol. 48, no. 20, pp. 1425–1428 (1982). CrossRef Synopsys QuantumWise, Atomistix Toolkit version 2017.12.F. Tran and P. Blaha, "Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential", Phys. Rev. Lett., vol. 102, no. 22, p. 226401 (2009). CrossRef D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 83rd Edition, Boca Raton, Fla.: CRC Press, 2002.N. Troullier and J. L. Martins, "Efficient pseudopotentials for plane-wave calculations", Phys. Rev. B, vol. 43, no. 3, pp. 1993–2006 (1991). CrossRef W. A. Harrison, Solid state theory. McGraw-Hill, 1970.M. Sobaszek et al., "Optical and electrical properties of ultrathin transparent nanocrystalline boron-doped diamond electrodes", Optical Materials, vol. 42, pp. 24–34 (2015). CrossRef M. Ficek et al., "Optical and electrical properties of boron doped diamond thin conductive films deposited on fused silica glass substrates", Applied Surface Science, vol. 387, pp. 846–856 (2016). CrossRef R. Maezono, A. Ma, M. D. Towler, and R. J. Needs, "Equation of State and Raman Frequency of Diamond from Quantum Monte Carlo Simulations", Phys. Rev. Lett., vol. 98, no. 2, p. 025701 (2007). CrossRef R. Bogdanowicz et al., "Opto-Electrochemical Sensing Device Based on Long-Period Grating Coated with Boron-Doped Diamond Thin Film", J. Opt. Soc. Korea, JOSK, vol. 19, no. 6, pp. 705–710, (2015). CrossRef M. Ficek et al., "Linear antenna microwave chemical vapour deposition of diamond films on long-period fiber gratings for bio-sensing applications", Opt. Mater. Express, OME, vol. 7, no. 11, pp. 3952–3962 (2017). CrossRef M. Ficek, R. Bogdanowicz, and J. Ryl, "Nanocrystalline CVD Diamond Coatings on Fused Silica Optical Fibres: Optical Properties Study", Acta Physica Polonica A, vol. 127, no. 3, pp. 868–873 (2015). CrossRef P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, "Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields", J. Phys. Chem., vol. 98, no. 45, pp. 11623–11627 (1994). CrossRef P. Rivero, W. Shelton, and V. Meunier, "Surface properties of hydrogenated diamond in the presence of adsorbates: A hybrid functional DFT study", Carbon, vol. 110, pp. 469–479 (2016). CrossRef

scholarly journals Ab-initio study of electrical and optical properties of allylamine

2018 ◽  
Vol 10 (3) ◽  
pp. 94 ◽  
Author(s):  
Bartłomiej Dec ◽  
Robert Bogdanowicz ◽  
Krzysztof Pyrchla
Keyword(s):  
Density Functional Theory ◽  
Refractive Index ◽  
Optical Properties ◽  
Density Functional ◽  
Band Gaps ◽  
Functional Study ◽  
Boron Doped Diamond ◽  
Electrical And Optical Properties ◽  
Functional Theory ◽  
Boron Doped

The Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule and bulk configuration shows great agreement between them, therefore we calculated refractive index which showed even better agreement with experimental data. Full Text: PDF ReferencesW. Kohn and L. J. Sham, 'Self-Consistent Equations Including Exchange and Correlation Effects', Phys. Rev., vol. 140, no. 4A, pp. A1133–A1138, Nov. 1965. CrossRef J. P. Perdew, K. Burke, and M. Ernzerhof, 'Generalized Gradient Approximation Made Simple', Phys. Rev. Lett., vol. 77, no. 18, pp. 3865–3868, Oct. 1996. CrossRef L. G. Ferreira, M. Marques, and L. K. Teles, 'Approximation to density functional theory for the calculation of band gaps of semiconductors', Physical Review B, vol. 78, no. 12, Sep. 2008. CrossRef L. G. Ferreira, M. Marques, and L. K. Teles, 'Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors', AIP Advances, vol. 1, no. 3, p. 032119, Aug. 2011. CrossRef M. Schlipf and F. Gygi, 'Optimization algorithm for the generation of ONCV pseudopotentials', Computer Physics Communications, vol. 196, pp. 36–44, Nov. 2015. CrossRef P. Prayongpan and C. Michael Greenlief, 'Density functional study of ethylamine and allylamine on Si(100)-2×1 and Ge(100)-2×1 surfaces', Surface Science, vol. 603, no. 7, pp. 1055–1069, Apr. 2009. CrossRef M. T. van Os, B. Menges, R. Foerch, G. J. Vancso, and W. Knoll, 'Characterization of Plasma-Polymerized Allylamine Using Waveguide Mode Spectroscopy', Chemistry of Materials, vol. 11, no. 11, pp. 3252–3257, Nov. 1999. CrossRef J. Zeng, R.-Q. Zhang, and H. Treutlein, Quantum Simulations of Materials and Biological Systems. Springer Science & Business Media, 2012. CrossRef I. Del Villar, I. R. Matias, and F. J. Arregui, 'Enhancement of sensitivity in long-period fiber gratings with deposition of low-refractive-index materials', Optics Letters, vol. 30, no. 18, p. 2363, Sep. 2005. CrossRef D. Nidzworski et al., 'A rapid-response ultrasensitive biosensor for influenza virus detection using antibody modified boron-doped diamond', Sci Rep, vol. 7, Nov. 2017. CrossRef Synopsys QuantumWise, Atomistix Toolkit version 2018.06 .D. C. Liu and J. Nocedal, 'On the limited memory BFGS method for large scale optimization', Mathematical Programming, vol. 45, no. 1–3, pp. 503–528, Aug. 1989. CrossRef K. F. Garrity, J. W. Bennett, K. M. Rabe, and D. Vanderbilt, 'Pseudopotentials for high-throughput DFT calculations', Computational Materials Science, vol. 81, pp. 446–452, Jan. 2014. CrossRef Yu Cai, T. Zhang, A. B. Anderson, J. C. Angus, L. N. Kostadinov, and T. V. Albu, 'The origin of shallow n-type conductivity in boron-doped diamond with H or S co-doping: Density functional theory study', Diamond and Related Materials, vol. 15, no. 11, pp. 1868–1877, Nov. 2006. CrossRef

The origin of shallow n-type conductivity in boron-doped diamond with H or S co-doping: Density functional theory study

2006 ◽  
Vol 15 (11-12) ◽  
pp. 1868-1877 ◽  
Author(s):  
Yu Cai ◽  
Tianhou Zhang ◽  
Alfred B. Anderson ◽  
John C. Angus ◽  
Lubomir N. Kostadinov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Boron Doped Diamond ◽  
Doping Density ◽  
Functional Theory ◽  
Type Conductivity ◽  
Co Doping ◽  
Boron Doped

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

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