Electronic structure and chemical binding in high-temperature semiconductors. Theoretical and experimental investigations

1989 ◽  
Vol 29 (5) ◽  
pp. 770-784
Author(s):  
V. A. Gubanov ◽  
�. Z. Kurmaev
Keyword(s):  
Electronic Structure ◽  
High Temperature ◽  
Experimental Investigations ◽  
Chemical Binding

scholarly journals Room-temperature oxygen vacancy migration induced reversible phase transformation during the anelastic deformation in CuO

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Lei Li ◽  
Guoxujia Chen ◽  
He Zheng ◽  
Weiwei Meng ◽  
Shuangfeng Jia ◽  
...  
Keyword(s):  
High Temperature ◽  
Oxygen Vacancy ◽  
Room Temperature ◽  
High Temperature Superconductivity ◽  
Experimental Investigations ◽  
Solid State Chemistry ◽  
Vacancy Migration ◽  
Scientific Disciplines ◽  
Anelastic Deformation ◽  
Reversible Phase

AbstractFrom the mechanical perspectives, the influence of point defects is generally considered at high temperature, especially when the creep deformation dominates. Here, we show the stress-induced reversible oxygen vacancy migration in CuO nanowires at room temperature, causing the unanticipated anelastic deformation. The anelastic strain is associated with the nucleation of oxygen-deficient CuOx phase, which gradually transforms back to CuO after stress releasing, leading to the gradual recovery of the nanowire shape. Detailed analysis reveals an oxygen deficient metastable CuOx phase that has been overlooked in the literatures. Both theoretical and experimental investigations faithfully predict the oxygen vacancy diffusion pathways in CuO. Our finding facilitates a better understanding of the complicated mechanical behaviors in materials, which could also be relevant across multiple scientific disciplines, such as high-temperature superconductivity and solid-state chemistry in Cu-O compounds, etc.

Controlling the Reactivity of C60: A Theoretical Analysis of the Electronic States Modulated by Substitutional Chemistry

1994 ◽  
Vol 359 ◽  
Author(s):  
S.-H. Wang ◽  
M. Kashani ◽  
S. Jansen
Keyword(s):  
High Temperature ◽  
Theoretical Analysis ◽  
High Temperature Superconductivity ◽  
Electronic States ◽  
Experimental Investigations ◽  
Cluster Stability ◽  
Simple Substitution ◽  
Doped Materials ◽  
Multiple Species

ABSTRACTThe availability of large amounts of Buckminsterfullerene has allowed a plethora of experimental investigations on fullerenes. The chemical and physical studies have focussed on synthesis, isomerism, magnetism, spectroscopy and high temperature superconductivity in doped materials. The chemical reactivities of fullerenes have been defined and most of the studies are dominated by C60 isomers. Some of the observed activities of fullerenes parlled those of alkeies. In our previous studies, the reactivity of the 6-6' bond with respect to eco- addition was described. Current studies have exploited the olefinic nature of the 6-6' bond and analyzed the effect of the addition on cluster stability and frontier character. In this work, we describe the mechanisms of simple substitution and analyze stability and orbital effects for the addition chemistry of C60 with multiple species. Evolving changes in orbital frontier character are analyzed with respect to site directed chemistry exhibited by C60.

scholarly journals Stability and electronic structure of hydrogen vacancies in ADP: hybrid DFT with vdW correction

RSC Advances ◽  
2018 ◽  
Vol 8 (13) ◽  
pp. 6931-6939 ◽  
Author(s):  
Tingting Sui ◽  
Yafei Lian ◽  
Mingxia Xu ◽  
Lisong Zhang ◽  
Yanlu Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Temperature ◽  
Dft Calculations ◽  
Temperature Region ◽  
High Temperature Region

Hybrid DFT calculations with vdW correction well explain the defect-induced conductivity break of ADP in the high-temperature region.

Oxygen stoichiometry and the electronic structure of high-temperature superconductors

1988 ◽  
Author(s):  
Y. Chang ◽  
Ming Tang ◽  
M. Onellion ◽  
D. Hampshire ◽  
D. C. Larbalestier ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Temperature ◽  
High Temperature Superconductors ◽  
Oxygen Stoichiometry
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