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.

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.

Quantum effect enhanced magnetism of C-doped phosphorene nanoribbons: first-principles calculations

2017 ◽  
Vol 19 (41) ◽  
pp. 28354-28359 ◽  
Author(s):  
Xiaolin Cai ◽  
Chunyao Niu ◽  
Yuan-Yao He ◽  
Jianjun Wang ◽  
Zhili Zhu ◽  
...  
Keyword(s):  
First Principles ◽  
Quantum Effect ◽  
First Principles Calculations ◽  
Practical Applications ◽  
Low Dimensional ◽  
Low Dimensional Materials

Manipulating magnetism of low-dimensional materials is of great importance for their practical applications.

scholarly journals Hexagonal Ti2B2 monolayer: a promising anode material offering high rate capability for Li-ion and Na-ion batteries

2018 ◽  
Vol 20 (34) ◽  
pp. 22168-22178 ◽  
Author(s):  
Tao Bo ◽  
Peng-Fei Liu ◽  
Juping Xu ◽  
Junrong Zhang ◽  
Yuanbo Chen ◽  
...  
Keyword(s):  
Structure Prediction ◽  
Density Functional ◽  
Density Functional Method ◽  
Rate Capability ◽  
Functional Method ◽  
High Rate ◽  
Crystal Structure Prediction ◽  
Metal Borides ◽  
Li Ion ◽  
Prediction Techniques

Combining the first-principles density functional method and crystal structure prediction techniques, we report a series of hexagonal two-dimensional transition metal borides including Sc2B2, Ti2B2, V2B2, Cr2B2, Y2B2, Zr2B2, and Mo2B2.

First principles and experimental studies of empty Si46 as anode materials for Li-ion batteries

2016 ◽  
Vol 31 (23) ◽  
pp. 3657-3665 ◽  
Author(s):  
Kwai S. Chan ◽  
Michael A. Miller ◽  
Wuwei Liang ◽  
Carol Ellis-Terrell ◽  
Candace K. Chan
Keyword(s):  
First Principles ◽  
Anode Materials ◽  
Experimental Studies ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Image Position

Abstract

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.

Two-dimensional single-layer PC6 as promising anode materials for Li-ion batteries: The first-principles calculations study

2020 ◽  
Vol 510 ◽  
pp. 145493 ◽  
Author(s):  
Jianning Zhang ◽  
Lianqiang Xu ◽  
Chen Yang ◽  
Xiuying Zhang ◽  
Ling Ma ◽  
...  
Keyword(s):  
First Principles ◽  
Anode Materials ◽  
Single Layer ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Li Ion

Size-dependent strain in fivefold twins of gold

2021 ◽  
Vol 77 (1) ◽  
pp. 93-98
Author(s):  
Hao Wu ◽  
Rong Yu ◽  
Jing Zhu ◽  
Wei Chen ◽  
Yadong Li ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
Geometrical Constraint ◽  
Size Dependent ◽  
Transmission Electron ◽  
Dependent Strain ◽  
Low Dimensional ◽  
Low Dimensional Materials ◽  
Aberration Corrected

Multiple twinned structures are common in low-dimensional materials. They are intrinsically strained due to the geometrical constraint imposed by the non-crystallographic fivefold symmetry. In this study, the strain distributions in sub-10 nm fivefold twins of gold have been analyzed by combining aberration-corrected transmission electron microscopy and first-principles calculations. Bending of atomic planes has been measured by both experiments and calculations, and its contribution to the filling of the angular gap was shown to be size-dependent.

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.

Sign in / Sign up

Export Citation Format

Share Document