scholarly journals Crystal structure search and electronic properties of alkali-doped phenanthrene and picene

2014 ◽  
Vol 90 (7) ◽  
Author(s):  
S. Shahab Naghavi ◽  
Erio Tosatti
Keyword(s):  
Crystal Structure ◽  
Electronic Properties ◽  
Structure Search

scholarly journals Structural, mechanical and electronic properties of Nb2C: first-principles calculations

RSC Advances ◽  
2017 ◽  
Vol 7 (53) ◽  
pp. 33402-33407 ◽  
Author(s):  
Xiaojing Sha ◽  
Namin Xiao ◽  
Yongjun Guan ◽  
Xiaosu Yi
Keyword(s):  
Crystal Structure ◽  
Phase Diagram ◽  
Electronic Properties ◽  
First Principles ◽  
Hard Material ◽  
First Principles Calculations ◽  
System A ◽  
Structure Search ◽  
New Phase

By crystal structure search for Nb–C system, aP–xphase diagram was calculated and a new stable Nb2C was predicted. The new phase is considered as a potential ultra-stiff and hard material.

ChemInform Abstract: Crystal Structure and Electronic Properties of the New Compounds U3Co12-xX4 with X: Si, Ge.

ChemInform ◽  
2010 ◽  
Vol 41 (34) ◽  
pp. no-no
Author(s):  
A. Soude ◽  
O. Tougait ◽  
M. Pasturel ◽  
D. Kaczorowski ◽  
H. Noel
Keyword(s):  
Crystal Structure ◽  
Electronic Properties ◽  
New Compounds

Crystal structure and electronic properties of the new compound U3Fe4Ge4

2013 ◽  
Vol 554 ◽  
pp. 408-413 ◽  
Author(s):  
D. Berthebaud ◽  
O. Tougait ◽  
M. Potel ◽  
E.B. Lopes ◽  
J.C. Waerenborgh ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Properties

scholarly journals Adjusting the descriptor for a crystal structure search using Bayesian optimization

2020 ◽  
Vol 4 (3) ◽  
Author(s):  
Nobuya Sato ◽  
Tomoki Yamashita ◽  
Tamio Oguchi ◽  
Koji Hukushima ◽  
Takashi Miyake
Keyword(s):  
Crystal Structure ◽  
Bayesian Optimization ◽  
Structure Search

scholarly journals Strain-engineering the electronic properties and anisotropy of GeSe2 monolayers

RSC Advances ◽  
2018 ◽  
Vol 8 (58) ◽  
pp. 33445-33450 ◽  
Author(s):  
Zongbao Li ◽  
Xia Wang ◽  
Wei Shi ◽  
Xiaobo Xing ◽  
Ding-Jiang Xue ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Properties ◽  
Strain Engineering ◽  
Excellent Performance ◽  
Anisotropic Crystal ◽  
Anisotropic Properties ◽  
Significant Attention

GeSe2 has attracted significant attention recently due to its distinctive in-plane anisotropic properties originated from the in-plane anisotropic crystal structure and excellent performance in polarization-sensitive photodetection.

scholarly journals Photocatalytic H2 generation over In2TiO5, Ni substituted In2TiO5 and NiTiO3 – a combined theoretical and experimental study

RSC Advances ◽  
2015 ◽  
Vol 5 (75) ◽  
pp. 61218-61229 ◽  
Author(s):  
A. M. Banerjee ◽  
M. R. Pai ◽  
A. Arya ◽  
S. R. Bharadwaj
Keyword(s):  
Crystal Structure ◽  
Experimental Study ◽  
Optical Absorption ◽  
Electronic Properties ◽  
Absorption Properties ◽  
H2 Generation ◽  
Ni Substitution ◽  
Consequent Effect ◽  
Photocatalytic H2 Generation

Role of Ni substitution in modifying the crystal structure, optical absorption properties and electronic properties of indium titanate, In2(1−x)Ni2xTiO5−δ (0.0 ≤ 2x ≤ 0.4) and its consequent effect on the photocatalytic properties for H2 generation.

scholarly journals Crystal Structure Refinement and Electronic Properties of Si(cI16)

2009 ◽  
Vol 635 (4-5) ◽  
pp. 700-703 ◽  
Author(s):  
Aron Wosylus ◽  
Helge Rosner ◽  
Walter Schnelle ◽  
Ulrich Schwarz
Keyword(s):  
Crystal Structure ◽  
Electronic Properties ◽  
Structure Refinement ◽  
Crystal Structure Refinement
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