Prediction of stable BC3N2 monolayer from first-principles calculations: Stoichiometry, crystal structure, electronic and adsorption properties

2021 ◽  
Author(s):  
Jiahui Yu ◽  
Chaozheng He ◽  
Chunying Pu ◽  
Ling Fu ◽  
Dawei Zhou ◽  
...  
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
Adsorption Properties ◽  
First Principles Calculations

Crystal structure determination of Hägg carbide,χ-Fe5C2by first-principles calculations and Rietveld refinement

2012 ◽  
Vol 227 (4) ◽  
pp. 207-220 ◽  
Author(s):  
Andreas Leineweber ◽  
Shunli Shang ◽  
Zi-Kui Liu ◽  
Marc Widenmeyer ◽  
Rainer Niewa
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Structure Determination ◽  
First Principles ◽  
Crystal Structure Determination ◽  
First Principles Calculations

First-principles calculations of crystal structure of Ag x Zn 1-x O alloys

2009 ◽  
Author(s):  
Qixin Wan ◽  
Zhihua Xiong ◽  
Dongmei Li ◽  
Guodong Liu
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases

Metals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1037 ◽  
Author(s):  
Sai Wang ◽  
Changzeng Fan
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Single Crystal ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Relationships ◽  
Al2cu Phase ◽  
High Pressure Sintering

When processing single crystal X-ray diffraction datasets for twins of Al2Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al2Cu was incorrectly solved about a century ago. The structural relationships between all existing Al2Cu phases, including the Owen-, θ-, θ’-, and Ω-Al2Cu phases, were investigated and established based on a proposed pseudo Al2Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al2Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations.

scholarly journals First-principles calculations of ELNES and XANES of selected wide-gap materials: Dependence on crystal structure and orientation

2004 ◽  
Vol 70 (4) ◽  
Author(s):  
Teruyasu Mizoguchi ◽  
Isao Tanaka ◽  
Satoru Yoshioka ◽  
Masahiro Kunisu ◽  
Tomoyuki Yamamoto ◽  
...  
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Wide Gap

STRUCTURE EFFECT ON THE AlB2-LIKE SUPERCONDUCTOR CaAlSi

2007 ◽  
Vol 21 (18n19) ◽  
pp. 3330-3333
Author(s):  
R. MA ◽  
M. LIU ◽  
G. Q. HUANG
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
Structure Effect ◽  
First Principles Calculations ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Theory And Experiment

In this paper, using the first-principles calculations, we study the crystal structure effect on the superconductivity in CaAlSi . It is proposed that an AF-like superstructure model for Al (or Si ) atoms arranged along the c direction may mediate the inconsistency of the electron-phonon coupling estimated from theory and experiment, and explain the anomalous superconductivity in CaAlSi .

Crystal structure of Mg3Pd from first-principles calculations

2008 ◽  
Vol 18 (2) ◽  
pp. 416-420 ◽  
Author(s):  
Yong-he DENG ◽  
Tao-fen WANG ◽  
Wei-bing ZHANG ◽  
Bi-yu TANG ◽  
Xiao-qin ZENG ◽  
...  
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
First Principles Calculations

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.

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