Electronic and Vibrational Properties of TiS2, ZrS2, and HfS2: Periodic Trends Studied by Dispersion-Corrected Hybrid Density Functional Methods
N Glebko, I Aleksandrova, GC Tewari… - The Journal of …, 2018 - ACS Publications
The electronic and vibrational properties of TiS2, ZrS2, and HfS2 have been studied using
dispersion-corrected hybrid density functional methods. The periodic trends in electronic
band structures, electronic transport coefficients, IR and Raman spectra, and phonon
dispersion relations were investigated. Comparison to the available experimental data
shows that the applied DFT methodology is suitable for the investigation of the layered
transition metal dichalcogenide materials with weak interlayer van der Waals interactions …
dispersion-corrected hybrid density functional methods. The periodic trends in electronic
band structures, electronic transport coefficients, IR and Raman spectra, and phonon
dispersion relations were investigated. Comparison to the available experimental data
shows that the applied DFT methodology is suitable for the investigation of the layered
transition metal dichalcogenide materials with weak interlayer van der Waals interactions …
Electronic and Vibrational Properties of TiS2, ZrS2, and HfS2
N Glebko, I Aleksandrova, GC Tewari, TS Tripathi… - 2018 - aaltodoc.aalto.fi
The electronic and vibrational properties of TiS2, ZrS2, and HfS2 have been studied using
dispersion-corrected hybrid density functional methods. The periodic trends in electronic
band structures, electronic transport coefficients, IR and Raman spectra, and phonon
dispersion relations were investigated. Comparison to the available experimental data
shows that the applied DFT methodology is suitable for the investigation of the layered
transition metal dichalcogenide materials with weak interlayer van der Waals interactions …
dispersion-corrected hybrid density functional methods. The periodic trends in electronic
band structures, electronic transport coefficients, IR and Raman spectra, and phonon
dispersion relations were investigated. Comparison to the available experimental data
shows that the applied DFT methodology is suitable for the investigation of the layered
transition metal dichalcogenide materials with weak interlayer van der Waals interactions …
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