scholarly journals Toward First-Principles Design of Organic Nonlinear Optical Materials: Crystal Structure Prediction and Halogen Bonding Impact on Hyperpolarizabilities of 2-Iodo-3-hydroxypyridine

2018 ◽  
Vol 18 (9) ◽  
pp. 5069-5079 ◽  
Author(s):  
Irina D. Yushina ◽  
Artëm E. Masunov ◽  
Diana Lopez ◽  
Alexander A. Dyakov ◽  
Ekaterina V. Bartashevich
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
Structure Prediction ◽  
Optical Materials ◽  
Nonlinear Optical ◽  
Halogen Bonding ◽  
Nonlinear Optical Materials ◽  
Crystal Structure Prediction

scholarly journals Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure

RSC Advances ◽  
2018 ◽  
Vol 8 (69) ◽  
pp. 39650-39656 ◽  
Author(s):  
Yuan Liu ◽  
Shunbo Hu ◽  
Riccarda Caputo ◽  
Kaitong Sun ◽  
Yongchang Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Stability ◽  
First Principles ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Transition Sequence ◽  
Trigonal Structure ◽  
Cubic Structure

Through first-principles simulations, we suggest the phase stability of the allotropic transition sequence of tellurium from the trigonal structure up to the cubic structure.

Pressure-induced structural phase transition in Li4Ge

CrystEngComm ◽  
2018 ◽  
Vol 20 (39) ◽  
pp. 5949-5954 ◽  
Author(s):  
Chun-Mei Hao ◽  
Yunguo Li ◽  
Qiang Zhu ◽  
Xin-Yi Chen ◽  
Zhan-Xin Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structure Prediction ◽  
Structural Phase ◽  
Crystal Structure Prediction ◽  
First Principles Calculations ◽  
Structural Dynamic

The structural, dynamic, elastic, and electronic properties of Li4Ge were investigated by means of evolutionary crystal structure prediction in conjunction with first-principles calculations.

scholarly journals First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea

2017 ◽  
Vol 146 (24) ◽  
pp. 244104 ◽  
Author(s):  
Artëm E. Masunov ◽  
Arman Tannu ◽  
Alexander A. Dyakov ◽  
Anastasia D. Matveeva ◽  
Alexandra Ya. Freidzon ◽  
...  
Keyword(s):  
Crystal Engineering ◽  
First Principles ◽  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Materials

Lone pair effects on ternary infrared nonlinear optical materials

2019 ◽  
Vol 21 (9) ◽  
pp. 5142-5147 ◽  
Author(s):  
Ruonan Yin ◽  
Cong Hu ◽  
Bing-Hua Lei ◽  
Shilie Pan ◽  
Zhihua Yang
Keyword(s):  
Crystal Structure ◽  
Optical Materials ◽  
Quantitative Method ◽  
Nonlinear Optical ◽  
Lone Pair ◽  
Structure Alignment ◽  
Nonlinear Optical Materials ◽  
Structural Factors

By incorporating structural factors to compensate for the effects of crystal structure alignment, a quantitative method to estimate the lone pair activity is proposed which indicates that a larger R factor is beneficial to achieve a larger SHG response.

Phase diagram and physical properties of iridium tetraboride from first principles

2016 ◽  
Vol 18 (18) ◽  
pp. 12569-12575 ◽  
Author(s):  
Xiaofeng Li ◽  
Haiyan Wang ◽  
Jian Lv ◽  
Zhongli Liu
Keyword(s):  
Crystal Structure ◽  
Phase Diagram ◽  
Physical Properties ◽  
Swarm Intelligence ◽  
First Principles ◽  
Structure Prediction ◽  
Crystal Structure Prediction

Using both the swarm-intelligence-based CALYPSO method and the multi-algorithm-collaborative (MAC) algorithm for crystal structure prediction, three unexpected new phases (P63/mmc, C2/m and Cmca) of IrB4 are predicted.

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