Novel two-dimensional silicon–carbon binaries by crystal structure prediction

2020 ◽  
Vol 22 (16) ◽  
pp. 8442-8449 ◽  
Author(s):  
Pedro Borlido ◽  
Ahmad W. Huran ◽  
Miguel A. L. Marques ◽  
Silvana Botti
Keyword(s):  
Crystal Structure ◽  
Phase Diagram ◽  
Electronic Properties ◽  
Structure Prediction ◽  
Theoretical Study ◽  
Two Dimensional ◽  
Crystal Structure Prediction ◽  
Silicon Carbon

A theoretical study of the phase diagram of two-dimensional silicon–carbon binaries unveils a large variety of electronic properties.

Electronic structure and photocatalytic band offset of few-layer GeP2

2017 ◽  
Vol 5 (42) ◽  
pp. 22146-22155 ◽  
Author(s):  
Fazel Shojaei ◽  
Jae Ryang Hahn ◽  
Hong Seok Kang
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Structure Prediction ◽  
Prediction Method ◽  
Group Iv ◽  
Band Offset ◽  
Two Dimensional ◽  
Crystal Structure Prediction ◽  
T Phase ◽  
Structure Prediction Method

Based on a sophisticated crystal structure prediction method, we propose two-dimensional (2D) GeP2in the tetragonal (T) phase never observed for other group IV–V compounds.

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.

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.

Ab initio phase diagram of WSe based on crystal structure prediction

2020 ◽  
Vol 181 ◽  
pp. 109732
Author(s):  
Cuan-Cuan Zhu ◽  
Hai-Yan Wang ◽  
Xiu-Lu Zhang ◽  
Zhong-Li Liu
Keyword(s):  
Crystal Structure ◽  
Phase Diagram ◽  
Ab Initio ◽  
Structure Prediction ◽  
Crystal Structure Prediction

Crystal Structure Prediction via Deep Learning

2018 ◽  
Vol 140 (32) ◽  
pp. 10158-10168 ◽  
Author(s):  
Kevin Ryan ◽  
Jeff Lengyel ◽  
Michael Shatruk
Keyword(s):  
Crystal Structure ◽  
Deep Learning ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

scholarly journals Contact map based crystal structure prediction using global optimization

CrystEngComm ◽  
2021 ◽  
Author(s):  
Jianjun Hu ◽  
Wenhui Yang ◽  
Rongzhi Dong ◽  
Yuxin Li ◽  
Xiang Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Crystal Engineering ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
New Materials ◽  
Contact Map

Crystal structure prediction is now playing an increasingly important role in the discovery of new materials or crystal engineering.

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

scholarly journals Tetrahedron-tiling method for crystal structure prediction

2017 ◽  
Vol 1 (2) ◽  
Author(s):  
Qi-Jun Hong ◽  
Joseph Yasi ◽  
Axel van de Walle
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Crystal Structure Prediction
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