Crystal, magnetic and electronic structures of 3d–5d ordered double perovskite Ba 2 CoReO 6

2016 ◽  
Vol 248 ◽  
pp. 129-133 ◽  
Author(s):  
M. Musa Saad H.-E. ◽  
N. Rammeh
Keyword(s):  
Electronic Structures ◽  
Double Perovskite

scholarly journals A pencil-and-paper method for elucidating halide double perovskite band structures

2019 ◽  
Vol 10 (48) ◽  
pp. 11041-11053 ◽  
Author(s):  
Adam H. Slavney ◽  
Bridget A. Connor ◽  
Linn Leppert ◽  
Hemamala I. Karunadasa
Keyword(s):  
Linear Combination ◽  
Electronic Structures ◽  
Double Perovskite ◽  
Band Structures ◽  
Atomic Orbitals ◽  
Pencil And Paper ◽  
Paper Method

Explaining most known double perovskite electronic structures and predicting new ones using Linear Combination of Atomic Orbitals analysis.

Tailoring the Electronic Structures of the La2NiMnO6 Double Perovskite as Efficient Bifunctional Oxygen Electrocatalysis

2021 ◽  
Vol 33 (6) ◽  
pp. 2062-2071
Author(s):  
Mei Qu ◽  
Xingyu Ding ◽  
Zechao Shen ◽  
Meiyan Cui ◽  
Freddy E. Oropeza ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Double Perovskite

The ionic spin-state, magnetic and electronic structures of double perovskite Pb2CoTeO6:Ab initio study

2021 ◽  
pp. 114474
Author(s):  
Zhizhong Ge ◽  
An Sun ◽  
Yaoming Zhang ◽  
Yi Tian ◽  
Weiyu Song ◽  
...  
Keyword(s):  
Ab Initio ◽  
Spin State ◽  
Electronic Structures ◽  
Double Perovskite ◽  
Ab Initio Study

Electronic structures and physical properties of double perovskite A2CoNbO6 (A  =  Sr, Ba) crystals

2019 ◽  
Vol 32 (13) ◽  
pp. 135702 ◽  
Author(s):  
Dafang He ◽  
Xue Du ◽  
Huayue Mei ◽  
Yuhan Zhong ◽  
Nanpu Cheng
Keyword(s):  
Physical Properties ◽  
Electronic Structures ◽  
Double Perovskite

scholarly journals Electronic Structures and Photoemission Spectroscopy of Double-Perovskite Ba2FeMoO6

2002 ◽  
Vol 71 (Suppl) ◽  
pp. 157-159 ◽  
Author(s):  
J.-S. Kang ◽  
J. H. Park ◽  
B. W. Lee ◽  
B. I. Min
Keyword(s):  
Electronic Structures ◽  
Double Perovskite ◽  
Photoemission Spectroscopy

Effect of different RE site ionic radii on the electronic structures and elastic properties of Ba2RENbO6: A first-principles study

2017 ◽  
Vol 31 (23) ◽  
pp. 1750165
Author(s):  
Lifei Du ◽  
Peng Zhang ◽  
Lianli Wang ◽  
Huiling Du
Keyword(s):  
Elastic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Ionic Radius ◽  
Double Perovskite ◽  
Perovskite Oxide ◽  
Ionic Radii ◽  
Covalent Bonds ◽  
Structures And Properties ◽  
Bandgap Semiconductors

RE site ionic radius has a critical influence on the properties of double perovskite oxide Ba2RENbO6. In this paper, the electronic structures and elastic properties of Ba2RENbO6 (RE = Ho, Er, Yb) have been calculated by using the plane-wave pseudopotential density functional theory, and the effect of the different RE site ions on the structures and properties of Ba2RENbO6 is discussed. Results indicate that Ba2RENbO6 (RE = Ho, Er, Yb) are all direct bandgap semiconductors with a bandgap of 0.95 eV, 1.26 eV and 2.36 eV, respectively. With the decrease of the RE site ionic radius of Ba2RENbO6 (RE = Ho, Er, Yb), RE–O and Nb–O covalent bonds are enhanced, and the elastic constants ([Formula: see text], [Formula: see text], [Formula: see text]), elastic modulus ([Formula: see text], [Formula: see text], [Formula: see text]), [Formula: see text], Poisson’s ratio ([Formula: see text]), the Debye temperature [Formula: see text], Gruneisen parameters [Formula: see text] all show a trend of increase. The elastic and thermodynamic properties are all improved with the decreasing radius of RE site ion.

The Nature of Oxide Surfaces: Topographic and Electronic Structure

1993 ◽  
Vol 51 ◽  
pp. 966-967
Author(s):  
Dawn A. Bonnell ◽  
Yong Liang
Keyword(s):  
Transition Metal Oxides ◽  
Electronic Structures ◽  
Recent Progress ◽  
Spatial Localization ◽  
Level Of Detail ◽  
Scanning Tunneling ◽  
Oxide Surfaces ◽  
Tunneling Microscopy ◽  
Considerable Effort ◽  
Complete Understanding

Recent progress in the application of scanning tunneling microscopy (STM) and tunneling spectroscopy (STS) to oxide surfaces has allowed issues of image formation mechanism and spatial resolution limitations to be addressed. As the STM analyses of oxide surfaces continues, it is becoming clear that the geometric and electronic structures of these surfaces are intrinsically complex. Since STM requires conductivity, the oxides in question are transition metal oxides that accommodate aliovalent dopants or nonstoichiometry to produce mobile carriers. To date, considerable effort has been directed toward probing the structures and reactivities of ZnO polar and nonpolar surfaces, TiO2 (110) and (001) surfaces and the SrTiO3 (001) surface, with a view towards integrating these results with the vast amount of previous surface analysis (LEED and photoemission) to build a more complete understanding of these surfaces. However, the spatial localization of the STM/STS provides a level of detail that leads to conclusions somewhat different from those made earlier.

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