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.

scholarly journals Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

2017 ◽  
Vol 8 (7) ◽  
pp. 4926-4940 ◽  
Author(s):  
Alexander G. Shtukenberg ◽  
Qiang Zhu ◽  
Damien J. Carter ◽  
Leslie Vogt ◽  
Johannes Hoja ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Structure Prediction ◽  
Prediction Method ◽  
Crystal Structure Prediction ◽  
Free Energies ◽  
Structure Prediction Method

Crystal structures of four new coumarin polymorphs were solved by crystal structure prediction method and their lattice and free energies were calculated by advanced techniques.

scholarly journals Crystal Structure Prediction and Lattice Dynamical Calculations for the Rare Platinum-Group Mineral Zaccariniite (RhNiAs)

Minerals ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 98
Author(s):  
Jordi Ibáñez-Insa
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Density Functional ◽  
Prediction Method ◽  
Theoretical Data ◽  
Crystal Structure Prediction ◽  
Mineral Density ◽  
Starting Point ◽  
Platinum Group ◽  
Structural Methods

The crystal structures of newly found minerals are routinely determined using single-crystal techniques. However, many rare minerals usually form micrometer-sized aggregates that are difficult to study with conventional structural methods. This is the case for numerous platinum-group minerals (PGMs) such as, for instance, zaccariniite (RhNiAs), the crystal structure of which was first obtained by studying synthetic samples. The aim of the present work is to explore the usefulness of USPEX, a powerful crystal structure prediction method, as an alternative means of determining the crystal structure of minerals such as zaccariniite, with a relatively simple crystal structure and chemical formula. We show that fixed composition USPEX searches with a variable number of formula units, using the ideal formula of the mineral as the only starting point, successfully predict the tetragonal structure of a mineral. Density functional theory (DFT) calculations can then be performed in order to more tightly relax the structure of the mineral and calculate different fundamental properties, such as the frequency of zone-center Raman-active phonons, or even their pressure behavior. These theoretical data can be subsequently compared to experimental results, which, in the case of newly found minerals, would allow one to confirm the correctness of the crystal structure predicted by the USPEX code.

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.

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.

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