phonopy中声子谱的计算基于frozen phonon approximation. 可以用任何ASE支持的势函数,如VASP和DeePMD等 基于VASP计算声子 set env variables in submit script: export VASP_COMMAND="mpirun -n 32 /opt/vasp/intel-2017_impi/bin/vasp_std.v5.4.4_intel2017_impi_mkl" export VASP_PP_PATH="/home/lipai/Au...
phonon_vasp.py 当使用DeePMD势函数进行声子计算时，可以将VASP和DeePMD的声子谱绘制在一起。2. 从vasp+phonopy+DFPT提供的fileband.dat文件中生成e_kn_dft和xcoords_dft，如果使用ASE进行DFT声子计算，则无需此脚本。3. 使用plot_overlap.py脚本，通过ASE+phonopy计算晶体的声子谱和振动自由能。calc_p...
['library.meam','Au.meam'] calc=LAMMPS(parameters=parameters, files=files) #VASP export VASP_COMMAND="mpirun -n 32 /opt/vasp/intel-2017_impi/bin/vasp_std.v5.4.4_intel2017_impi_mkl" export VASP_PP_PATH="/home/abc/abc/predict/phonon/vasp_111_5layer" # VASP_PP_PATH is the path ...
Dies ist die einzige Selen-I - III - VI2-Verbindung, die bisher im Hinblick auf die Zonenzentren-Phononeneigenschaften untersucht wurde. Sie werden mit frheren Untersuchungen der Gitterdynamik der Sulfid-Familie und den entsprechenden bin陇ren Zinkblendekristallen verglichen. Vier Moden mit ...
Substances contained in this document ( element systems and chemical formulae ) Silver gallium selenide (AgGaSe2): phonon wavenumbers, elastic modulidoi:10.1007/10717201_11O. MadelungU. RösslerM. Schulz (ed.)Springer Berlin Heidelberg
The 2 μm and visible emission of low phonon (805 cm~(-1)) germanate glasses and double - clad optical fiber co-doped with 0.7Yb_2O_3/(0.07-0.7)Ho_2O_3 ion... M Pietrzycki,M Kochanowicz,P Romańczuk,... - International Society for Optics and Photonics 被引量: 0发表: 2016年...
Thanks to their high rare-earth solubility (up to 100,000 ppm) and low phonon energy, LVF fluoride fibers offer dozens of active transitions, enabling a broad range of applications from visible to the mid-infrared, one of which is amplification. For example, LVF praseodymium and thulium doped...
& Ando, M. Observation of nuclear resonant scattering accompanied by phonon excitation using synchrotron radiation. Phys. Rev. Lett. 74, 3828–3831 (1995) Article ADS CAS PubMed Google Scholar Chumakov, A. I. & Sturhahn, W. Experimental aspects of inelastic nuclear resonance scattering. ...
Additionally, the impact of phonon energy in the glass on producing emission in a specified spectral range is analyzed. Furthermore, the article presents directions of technological studies to solve problems persisting in the phase of glass matrix design, as well as in determining the influence of...
pressure dependenceThe pressure dependence of several one-phonon Raman modes in AgGaSe has been measured by using a dye laser tuned near the bandgap exciton at low temperatures to enhance their Raman intensities. Most of the modes exhibit large nonlinear pressure dependence. Although none of the ...