Light impurity atoms as the probes for the electronic structures of actinide dioxides

2018 ◽  
Vol 142 ◽  
pp. 25-31 ◽  
Author(s):  
Bingyun Ao ◽  
Ruizhi Qiu ◽  
Guangfeng Zhang ◽  
Zhen Pu ◽  
Xiaolin Wang ◽  
...  
2005 ◽  
Vol 19 (15n17) ◽  
pp. 2353-2358
Author(s):  
YAN-QUAN FENG ◽  
FENG-LIANG SHI ◽  
CHONG-YU WANG

The electronic structures of a cluster-simulated edge dislocation core in bcc iron were computed using the discrete variational method of density functional theory Energy calculations show that the iron lattice and the impurity atoms trapped in the core have resistance to the dislocation motion. The ubiquitous P -embrittlement of iron can be explained electronically.


1981 ◽  
Vol 188 (2) ◽  
pp. 411-419 ◽  
Author(s):  
J.P. Biersack ◽  
D. Fink ◽  
J. Lauch ◽  
R. Henkelmann ◽  
K. Müller

2015 ◽  
Vol 1107 ◽  
pp. 502-507
Author(s):  
Bakhtiar Ul Haq ◽  
R. Ahmed ◽  
A. Shaari ◽  
R. Hussain ◽  
Mazmira binti Mohamad

The injection impurity element into ZnO has added new dimension to its versatile applications particularly in spintronics and optoelectronics. In this work, we are reporting effect of non magnetic Ti, and magnetic V impurities in ZnO. The substitution of impurity atoms have been done in ground state wurtzite (WZ) and meta stable zinc-blende (ZB) structure. Our investigations have revealed a small difference in WZ and ZB geometries of contaminated ZnO reflecting on the possibility of their experimental fabrication. Spin polarized electronic structures resembled nonmagnetic nature of Ti:ZnO in WZ and magnetic nature in ZB geometry. Similarly introduction of V in to ZnO induced magnetization in ZnO in both WZ and ZB geometry. For these investigations, we have adapted DFT approach using FP-L(APW+lo) method implemented in WIEN2k code.


2004 ◽  
Vol 108 (1) ◽  
pp. 180-192 ◽  
Author(s):  
Georgi N. Vayssilov ◽  
Notker Rösch

Author(s):  
Dawn A. Bonnell ◽  
Yong Liang

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.


1992 ◽  
Author(s):  
Mark van Schilfgaarde

1995 ◽  
Vol 60 (4) ◽  
pp. 527-536 ◽  
Author(s):  
Martin Breza ◽  
Alena Manová

Using semiempirical MNDO method of quantum chemistry the optimal geometries and corresponding electronic structures of [Pb3(OH)n]6-n model systems as well as of their hydrated [Pb3(OH)n(H2O)8-n]6-n analogues (n = 4, 5) are investigated. The most stable trinuclear lead(II) complexes present in aqueous solutions correspond to cyclo-(μ3-OH)(μ2-OH)3Pb32+, Pb(μ-OH)2Pb(μ-OH)2Pb2+, cyclo-(μ3-OH)2(μ2-OH)3Pb3+, Pb(OH)(μ-OH)2Pb(μ-OH)Pb(OH)+ and Pb(OH)(μ-OH)2Pb(μ-OH)2Pb+ systems. The key role of OH bridges (by vanishing direct Pb-Pb bonds) on the stability of individual isomers is discussed.


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