First‐principles calculation of temperature‐dependent electronic transitions mechanism in V or Nb substituted BiFeO 3

2019 ◽  
Vol 119 (24) ◽  
Author(s):  
Hai‐long Li ◽  
Liang Bian ◽  
Fa‐qin Dong ◽  
Mian‐xin Song ◽  
Wei‐min Li ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Electronic Transitions ◽  
Temperature Dependent

scholarly journals Spectral dynamics of shift current in ferroelectric semiconductor SbSI

2019 ◽  
Vol 116 (6) ◽  
pp. 1929-1933 ◽  
Author(s):  
M. Sotome ◽  
M. Nakamura ◽  
J. Fujioka ◽  
M. Ogino ◽  
Y. Kaneko ◽  
...  
Keyword(s):  
First Principles ◽  
Electromagnetic Waves ◽  
Optical Transition ◽  
Electron Cloud ◽  
First Principles Calculation ◽  
Electronic Transitions ◽  
Electron Dynamics ◽  
Terahertz Emission ◽  
Net Charge ◽  
Interband Optical Transition

Photoexcitation in solids brings about transitions of electrons/holes between different electronic bands. If the solid lacks an inversion symmetry, these electronic transitions support spontaneous photocurrent due to the geometric phase of the constituting electronic bands: the Berry connection. This photocurrent, termed shift current, is expected to emerge on the timescale of primary photoexcitation process. We observe ultrafast evolution of the shift current in a prototypical ferroelectric semiconductor antimony sulfur iodide (SbSI) by detecting emitted terahertz electromagnetic waves. By sweeping the excitation photon energy across the bandgap, ultrafast electron dynamics as a source of terahertz emission abruptly changes its nature, reflecting a contribution of Berry connection on interband optical transition. The shift excitation carries a net charge flow and is followed by a swing over of the electron cloud on a subpicosecond timescale. Understanding these substantive characters of the shift current with the help of first-principles calculation will pave the way for its application to ultrafast sensors and solar cells.

Electronic transitions of the transparent delafossite-type CuGa1−xCrxO2 system: first-principles calculations and temperature-dependent spectral experiments

2017 ◽  
Vol 5 (1) ◽  
pp. 183-191 ◽  
Author(s):  
Junyong Wang ◽  
Peng Zhang ◽  
Qinglin Deng ◽  
Kai Jiang ◽  
Jinzhong Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Theoretical Calculations ◽  
Electronic Transitions ◽  
First Principles Calculations ◽  
Temperature Dependent

The structure and optical properties of the CuGa1−xCrxO2 (CGCOx) system with 0 ≤ x ≤ 1 have been investigated by combining theoretical calculations and optical experiments.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation
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