Uniaxial compression behavior and spectroscopic properties of the explosive pentaerythritol tetranitrate from first-principles calculations

2018 ◽  
Vol 153 ◽  
pp. 392-398 ◽  
Author(s):  
Yan Su ◽  
Junyu Fan ◽  
Zhaoyang Zheng ◽  
Jijun Zhao
Keyword(s):  
Uniaxial Compression ◽  
First Principles ◽  
Spectroscopic Properties ◽  
Pentaerythritol Tetranitrate ◽  
First Principles Calculations ◽  
Compression Behavior

scholarly journals Energy Transfer and Cross-Relaxation Induced Efficient 2.78 μm Emission in Er3+/Tm3+: PbF2 mid-Infrared Laser Crystal

Crystals ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1024
Author(s):  
Jiayu Liao ◽  
Qiudi Chen ◽  
Xiaochen Niu ◽  
Peixiong Zhang ◽  
Huiyu Tan ◽  
...  
Keyword(s):  
Energy Transfer ◽  
First Principles ◽  
Spectroscopic Properties ◽  
Transfer Mechanism ◽  
Cross Relaxation ◽  
Relaxation Processes ◽  
Energy Transfer Mechanism ◽  
First Principles Calculations ◽  
Laser Materials ◽  
Mid Infrared

An efficient enhancement of 2.78 μm emission from the transition of Er3+: 4I11/2 → 4I13/2 by Tm3+ introduction in the Er/Tm: PbF2 crystal was grown by the Bridgman technique for the first time. The spectroscopic properties, energy transfer mechanism, and first-principles calculations of as-grown crystals were investigated in detail. The co-doped Tm3+ ion can offer an appropriate sensitization and deactivation effect for Er3+ ion at the same time in PbF2 crystal under the pump of conventional 800 nm laser diodes (LDs). With the introduction of Tm3+ ion into the Er3+: PbF2 crystal, the Er/Tm: PbF2 crystal exhibited an enhancing 2.78 μm mid-infrared (MIR) emission. Furthermore, the cyclic energy transfer mechanism that contains several energy transfer processes and cross-relaxation processes was proposed, which would well achieve the population inversion between the Er3+: 4I11/2 and Er3+: 4I13/2 levels. First-principles calculations were performed to find that good performance originates from the uniform distribution of Er3+ and Tm3+ ions in PbF2 crystal. This work will provide an avenue to design MIR laser materials with good performance.

Using First-Principles Calculations to Investigate the Effect of Oxidation on Graphene Spectroscopic Properties

JOM ◽  
2014 ◽  
Vol 67 (2) ◽  
pp. 375-381 ◽  
Author(s):  
Bo Liu ◽  
Hongjuan Sun ◽  
Tongjiang Peng ◽  
Guangfu Ji
Keyword(s):  
First Principles ◽  
Spectroscopic Properties ◽  
First Principles Calculations

Site occupation and spectroscopic properties of Ce3+ in Y3Si5N9O from first-principles calculations

2018 ◽  
Vol 730 ◽  
pp. 57-61 ◽  
Author(s):  
Xiaoxiao Huang ◽  
Jiancheng Sun ◽  
Jun Wen ◽  
Yucheng Huang ◽  
Lixin Ning
Keyword(s):  
First Principles ◽  
Spectroscopic Properties ◽  
First Principles Calculations ◽  
Site Occupation

The stability of B6 octahedron in BaB6 under high pressure

RSC Advances ◽  
2016 ◽  
Vol 6 (22) ◽  
pp. 18077-18081 ◽  
Author(s):  
Xin Li ◽  
Xiaoli Huang ◽  
Defang Duan ◽  
Gang Wu ◽  
Mingkun Liu ◽  
...  
Keyword(s):  
High Pressure ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Compression Behavior ◽  
X Ray ◽  
The Stability

We have performed in situ synchrotron X-ray diffraction and first-principles calculations to explore the compression behavior of barium hexaboride (BaB6) under high pressure.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

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