Lithium Dihydroborate: First-Principles Structure Prediction of LiBH2

2012 ◽  
Vol 51 (18) ◽  
pp. 9757-9765 ◽  
Author(s):  
Riccarda Caputo ◽  
Adem Tekin
Keyword(s):  
First Principles ◽  
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.

Tetragonal and trigonal Mo2B2 monolayers: two new low-dimensional materials for Li-ion and Na-ion batteries

2019 ◽  
Vol 21 (9) ◽  
pp. 5178-5188 ◽  
Author(s):  
Tao Bo ◽  
Peng-Fei Liu ◽  
Junrong Zhang ◽  
Fangwei Wang ◽  
Bao-Tian Wang
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Structure Prediction ◽  
Lattice Dynamics ◽  
Anode Materials ◽  
Crystal Structure Prediction ◽  
Prediction Technique ◽  
Li Ion ◽  
Low Dimensional ◽  
Low Dimensional Materials

In this study, we report two new Mo2B2 monolayers and investigate their stabilities, electronic structures, lattice dynamics, and properties as anode materials for energy storage by using the crystal structure prediction technique and first-principles method.

Interface Structure Prediction from First-Principles

2014 ◽  
Vol 118 (18) ◽  
pp. 9524-9530 ◽  
Author(s):  
Xin Zhao ◽  
Qiang Shu ◽  
Manh Cuong Nguyen ◽  
Yangang Wang ◽  
Min Ji ◽  
...  
Keyword(s):  
First Principles ◽  
Structure Prediction ◽  
Interface 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.

First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach

2018 ◽  
Vol 211 ◽  
pp. 253-274 ◽  
Author(s):  
Johannes Hoja ◽  
Alexandre Tkatchenko
Keyword(s):  
First Principles ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Crystal Structure Prediction ◽  
Free Energies ◽  
Many Body ◽  
Dispersion Effects ◽  
Stability Ranking ◽  
Exact Exchange ◽  
The Impact

We discuss the impact of many-body dispersion effects, exact exchange, and vibrational free energies on a crystal structure prediction procedure applicable to pharmaceutically relevant systems. Furthermore, we show that this procedure is generally robust and the used approximations lead on average to changes of relative stabilities of only 1–2 kJ mol−1.

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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