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Book Chapter
Series: AIPP Books, Methods
Published: January 2023
10.1063/9780735425279_008
EISBN: 978-0-7354-2527-9
ISBN: 978-0-7354-2524-8
...Zou, R., Song, T., Wang, L., Ye, L., and Wang, Y., “A practical guide to kinetics calculation of protein conformational change using frequency adaptive metadynamics,” in A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of Biomolecules, edited by Y. Wang and R...
Book Chapter
Series: AIPP Books, Methods
Published: January 2023
10.1063/9780735425279_011
EISBN: 978-0-7354-2527-9
ISBN: 978-0-7354-2524-8
...Feng, M., Song, Y., and Zhou, R., “Calculation of relative binding free energy for mutations in protein complexes: The alchemical path,” in A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of Biomolecules, edited by Y. Wang and R. Zhou (AIP Publishing, Melville...
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Conductivity vs carrier concentration of {110} GB <span class="search-highlight">calculated</span> using the Bolt...
Published: March 2023
FIG. 2.6 Conductivity vs carrier concentration of {110} GB calculated using the Boltzman transport equation. Reproduced with permission from Raghunathan et al., Nano Lett. 14 , 4943–4950 (2014). Copyright 2014 American Chemical Society. More about this image found in Conductivity vs carrier concentration of {110} GB calculated using the Bolt...
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(a) Current–voltage characteristics of the Pr-doped ZnO bicrystal with a [0...
Published: March 2023
FIG. 5.8 (a) Current–voltage characteristics of the Pr-doped ZnO bicrystal with a [0001] Σ7 GB and (b) ADF-STEM image of the GB. (c) Stable atomic arrangement and (d) defect formation energy of the GB obtained from first-principles calculation ( Sato et al., 2006 ). More about this image found in (a) Current–voltage characteristics of the Pr-doped ZnO bicrystal with a [0...
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ADF-STEM image of Pr-doped ZnO [0001] Σ49 GB and (b) inter-atomic distance ...
Published: March 2023
FIG. 5.7 ADF-STEM image of Pr-doped ZnO [0001] Σ49 GB and (b) inter-atomic distance map obtained from a stable atomic arrangement for the undoped GB by first-principles calculation ( Sato et al., 2009 ). The yellow open circle in (b) indicates the location of Pr segregation, as observed in (a). More about this image found in ADF-STEM image of Pr-doped ZnO [0001] Σ49 GB and (b) inter-atomic distance ...
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Experimentally measured local piezoelectric displacement curves using pFM t...
Published: March 2023
FIG. 6.4 Experimentally measured local piezoelectric displacement curves using pFM tip for (a) tetragonal, (b) mixed phase (tetragonal + rhombohedral), and (c) pure rhombohedral BFO films and (d)–(f) corresponding strain hysteresis loops obtained from the simulations. Effective d33 for each condition is calculated from the slope of the linear part of the butterfly loop. More about this image found in Experimentally measured local piezoelectric displacement curves using pFM t...
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<span class="search-highlight">Calculated</span> formation energy diagrams for shallow donor substitutional Ga-si...
Published: February 2023
FIG. 6.2 Calculated formation energy diagrams for shallow donor substitutional Ga-site donor dopants in β-Ga2O3 including the group IV elements C, Si, Ge, and Sn. The results are shown for both (a) Ga-rich/O-poor conditions and (b) O-rich/Ga-poor conditions. More about this image found in Calculated formation energy diagrams for shallow donor substitutional Ga-si...
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<span class="search-highlight">Calculated</span> formation energy diagrams for several transition-metal substitut...
Published: February 2023
FIG. 6.3 Calculated formation energy diagrams for several transition-metal substitutional Ga-site donor dopants in β-Ga2O3 shown for both Ga-rich/O-poor conditions (a) and O-rich/Ga-poor conditions (b). Reproduced with permission from Saleh et al., Semicond. Sci. Technol. 35 , 04LT01 (2020). Copyright 2020 AIP Publishing LLC. More about this image found in Calculated formation energy diagrams for several transition-metal substitut...
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The <span class="search-highlight">calculated</span> transition levels of several candidate donor dopants in β-(A...
Published: February 2023
FIG. 6.17 The calculated transition levels of several candidate donor dopants in β-(AlxGa1–x)2O3 alloys shown as a function of Al content, as adapted with permission from (a) Varley et al., Appl. Phys. Lett. 116 , 172104 (2020). Copyright 2020 AIP Publishing LLC and (b) Mu et al., Phys. Rev. B 105 (2022). Copyright 2020 AIP Publishing LLC. The lines denote the ε(±) transition for C, Si, and Sn, and the ε(±) transition for Ge, Zr, Hf, and Ta dopants on the most favorable cation sites. The CBM energy (shaded green and yellow) is plotted with respect to the VBM energy of Ga2O3 for all compositions using the calculated energies from Peelaers et al. (2018) . The Al content at which a given dopant's defect level falls within the bandgap and thus the dopant is no longer expected to efficiently ionize at room temperature is included in parentheses. More about this image found in The calculated transition levels of several candidate donor dopants in β-(A...
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<span class="search-highlight">Calculated</span> practical maximum surface electric fields (<em>E</em>...
Published: February 2023
FIG. 8.19 Calculated practical maximum surface electric fields (Esurf) in β-Ga2O3 SBDs, defined at a maximum reverse leakage current (JR,max) of 1 or 100 mA/cm2 at 25 °C. Experimental data from the literature are also shown (solid for JR,max = 1 mA/cm2 and hollow for JR,max = 100 mA/cm2). Adapted with permission from Li et al., Appl. Phys. Lett. 116 (19), 192101 (2020d). Copyright 2020 AIP Publishing LLC. More about this image found in Calculated practical maximum surface electric fields (E...
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(a) Ga and (b) O vacancy distributions <span class="search-highlight">calculated</span> by TRIM simulations for a...
Published: February 2023
FIG. 12.4 (a) Ga and (b) O vacancy distributions calculated by TRIM simulations for a 10 µm thick β-Ga2O3 layer irradiated by protons with energies ranging from 0.01 to 100 MeV showing uniform defect generation for higher irradiation energies. More about this image found in (a) Ga and (b) O vacancy distributions calculated by TRIM simulations for a...
Book Chapter
Series: AIPP Books, Methods
Published: March 2023
10.1063/9780735425743_006
EISBN: 978-0-7354-2574-3
ISBN: 978-0-7354-2572-9
... the diameter of dots. The calculated energy bandgap values of indirect (Γ→L) and (Γ→X) and direct (Γ→Γ) directions using Engel–Vosko generalized gradient approximation (EVGGA) for the investigated Si at varied diameters of dots are displayed in Table 6.1 , corresponding to other experimental results ( Zhang...
Book Chapter
Series: AIPP Books, Professional
Published: March 2023
10.1063/9780735425712_006
EISBN: 978-0-7354-2571-2
ISBN: 978-0-7354-2568-2
... Learning outcome Related variables Hardware used Software acquisition and analysis Reference Kinematics Calculation of free fall's time h, t LCD, laser sensor, electromagnet module, Arduino UNO ( Arduino UNO ) … Süzen and Kayaalp, 2019 Understanding of the conservation...
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(a) Lattice parameters, <em>a</em> and <em>c</em>, and (b) ...
Published: March 2023
FIG. 5.3 (a) Lattice parameters, a and c, and (b) sublattice spacing, dIL and dIS, of PZT and SRO measured from HRTEM image ( Jia et al., 2007 ). The dotted lines indicate the location of the PZT/SRO interface. The open and filled symbols denote the experimental and calculated values, respectively. (c) Schematic illustration of PZT and SRO unit cells with the definition of dIL and dIS. Panels (a) and (b) were reproduced with permission from Jia et al., Nat. Mater. 6 , 64–69 (2007). Copyright 2007 Springer Nature. More about this image found in (a) Lattice parameters, a and c, and (b) ...
Book Chapter
Series: AIPP Books, Methods
Published: March 2023
EISBN: 978-0-7354-2574-3
ISBN: 978-0-7354-2572-9
... ,” Physica B   301 , 295 – 298 ( 2001 ). 10.1016/S0921-4526(01)00258-7 Al-Douri , Y. , Feng , Y. P. , and Huan , A. C. H. , “ Optical investigations using ultra-soft pseudopotential calculations of Si0.5Ge0.5 alloy ,” Solid State Commun.   148 , 521 – 524 ( 2008 ). 10.1016/j.ssc...
Book Chapter
Series: AIPP Books, Methods
Published: March 2023
10.1063/9780735425743_005
EISBN: 978-0-7354-2574-3
ISBN: 978-0-7354-2572-9
... thermal power generation, focusing on the optimization scheme of heliostat aiming strategy with high-efficiency energy output and low calculation cost, has significant engineering practical value and theoretical significance for the advancement of the technical level in the field of SPT power generation...