scholarly journals Improved description of perovskite oxide crystal structure and electronic properties using self-consistent Hubbard U corrections from ACBN0

2020 ◽  
Vol 101 (16) ◽  
Author(s):  
Kevin J. May ◽  
Alexie M. Kolpak
Keyword(s):  
Crystal Structure ◽  
Electronic Properties ◽  
Perovskite Oxide ◽  
Oxide Crystal ◽  
Self Consistent ◽  
Hubbard U

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 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 The effect of Ta doping to the crystal structure of La0.67Ca0.33MnO3 perovskite oxide using DFT method

2017 ◽  
Author(s):  
A. Chik ◽  
F. Che Pa ◽  
R. M. Zaki ◽  
S. Saad ◽  
C. K. Yeoh ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Method ◽  
Perovskite Oxide ◽  
Ta Doping

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.

Theory of DX Centers in AlxGa1-x Alloys

1989 ◽  
Vol 163 ◽  
Author(s):  
D. J. Chadi ◽  
S. B. Zhang
Keyword(s):  
Theoretical Model ◽  
Ab Initio ◽  
Electronic Properties ◽  
Lattice Distortion ◽  
Substitutional Site ◽  
Ionization Energies ◽  
Dx Centers ◽  
Large Lattice ◽  
Self Consistent ◽  
Pseudo Potential

AbstractA theoretical model for DX centers which explains their unusual electronic properties in terms of two distinct bonding configurations for donor impurities in AlxGa1-x As alloys is examined. The results of our ab initio self-consistent pseudo-potential calculations show that for x > ≃20%, the normal fourfold coordinated substitutional site becomes unstable with respect to a large lattice distortion. The model explains the large difference between the thermal and optical ionization energies of DX centers.

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