First-Principles Mobility Calculations and Atomic-Scale Interface Roughness in Nanoscale Structures

2005 ◽  
Vol 95 (10) ◽  
Author(s):  
M. H. Evans ◽  
X.-G. Zhang ◽  
J. D. Joannopoulos ◽  
S. T. Pantelides
1999 ◽  
Vol 5 (S2) ◽  
pp. 122-123 ◽  
Author(s):  
S. J. Pennycook ◽  
G. Duscher ◽  
R. Buczko ◽  
S. T. Pantelides

A number of recent studies of grain boundaries and heterophase interfaces have demonstrated the power of combining Z-contrast STEM imaging, EELS and first-principles theoretical modeling to give an essentially complete atomic scale description of structure, bonding and energetics. Impurity sites and valence can be determined experimentally and configurations determined through calculations.Here we present an investigation of the Si/SiO2 interface. The Z-contrast image in Fig. la, taken with the VG Microscopes HB603U STEM, shows that the atomic structure of Si is maintained up to the last layers visible. The decrease in intensity near the interface could originate from interfacial roughness of around one unit cell (∼0.5 nm), or may represent dechanneling in the slightly buckled columns induced by the oxide. Fig. lb, taken from a sample with ∼1 nm interface roughness, shows a band of bright contrast near the interface. This is not due to impurities or thickness variation since it disappears on increasing the detector angle from 25 mrad to 45 mrad (Fig. lc), and is therefore due to induced strain.


2001 ◽  
Vol 7 (S2) ◽  
pp. 768-769
Author(s):  
S. J. Pennycook ◽  
G. Duscher ◽  
R. Buczko ◽  
S. T. Pantelides

A number of recent studies of grain boundaries and heterophase interfaces have demonstrated the power of combining Z-contrast STEM imaging, EELS and first-principles theoretical modeling to give an essentially complete atomic scale description of structure, bonding and energetics. Impurity sites and valence can be determined experimentally and configurations determined through calculations.Here we present an investigation of the Si/SiO2 interface. The Z-contrast image in Fig. la, taken with the VG Microscopes HB603U STEM, shows that the atomic structure of Si is maintained up to the last layers visible. The decrease in intensity near the interface could originate from interfacial roughness of around one unit cell (∼0.5 nm), or may represent dechanneling in the slightly buckled columns induced by the oxide. Fig. lb, taken from a sample with ∼1 nm interface roughness, shows a band of bright contrast near the interface. This is not due to impurities or thickness variation since it disappears on increasing the detector angle from 25 mrad to 45 mrad (Fig. lc), and is therefore due to induced strain.


2018 ◽  
Vol 6 (45) ◽  
pp. 22721-22730 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Weijie Meng ◽  
Donglin Han ◽  
Tetsuya Uda

The atomic-scale picture of proton conduction in highly doped barium zirconate has theoretically been clarified using first-principles calculations.


2019 ◽  
Vol 9 (5) ◽  
pp. 840 ◽  
Author(s):  
Redouane Khaoulaf ◽  
Puja Adhikari ◽  
Mohamed Harcharras ◽  
Khalid Brouzi ◽  
Hamid Ez-Zahraouy ◽  
...  

The electronic structure and mechanical and optical properties of five pyrophosphate crystals with very complex structures are studied by first principles density functional theory calculations. The results show the complex interplay of the minor differences in specific local structures and compositions can result in large differences in reactivity and interaction that are rare in other classes of inorganic crystals. These are discussed by dividing the pyrophosphate crystals into three structural units. H2P2O7 is the most important and dominating unit in pyrophosphates. The other two are the influential cationic group with metals and water molecules. The strongest P-O bond in P2O5 is the strongest bond for crystal cohesion, but O-H and N-H bonds also play an important part. Different type of bonding between O and H atoms such as O-H, hydrogen bonding, and bridging bonds are present. Metallic cations such as Mg, Zn, and Cu form octahedral bonding with O. The water molecule provides the unique H∙∙∙O bonds, and metallic elements can influence the structure and bonding to a certain extent. The two Cu-containing phosphates show the presence of narrow metallic bands near the valence band edge. All this complex bonding affects their physical properties, indicating that fundamental understanding remains an open question.


2003 ◽  
Vol 02 (04n05) ◽  
pp. 197-218
Author(s):  
K.-F. BRAUN ◽  
F. MORESCO ◽  
K. MORGENSTERN ◽  
S. FÖLSCH ◽  
J. REPP ◽  
...  

Controlled manipulations with scanning tunneling microscope (STM) down to the scale of small molecules and single atoms allow to build molecular and atomic nanosystems, leading to the fascinating possibility of creating manmade structures on atomic scale. Here we present a short review on investigations based on atomic scale manipulation. Upon soft lateral manipulation of adsorbed species, in which only tip/particle forces are used, three different manipulation modes can be discerned: pushing, pulling and sliding. Even the manipulation of strongly bound native substrate atoms is possible. We demonstrate applications as local analytic and synthetic chemistry tools, with important consequences on surface structure research. Vertical manipulation of Xe and CO leads to improved imaging with functionalized tips. With CO deliberately transferred to the tip, we have also succeeded to perform vibrational spectroscopy on single molecules. Furthermore, we describe how we have reproduced a full chemical reaction with single molecules, whereby all basic steps, namely preparation of the reactants, diffusion and association, are induced with the STM tip. Here also field and electron current effects are employed. Finally, we have extended the manipulation techniques to large specially designed molecules by performing lateral manipulation in constant height and realizing the principle of a conformational molecular switch. Artificial nanoscale structures built in atom by atom fashion can serve as quantum laboratories for investigations of various physical properties.


2020 ◽  
Vol 22 (15) ◽  
pp. 7984-7994
Author(s):  
Lei Miao ◽  
Ying Peng ◽  
Dianhui Wang ◽  
Jihui Liang ◽  
Chaohao Hu ◽  
...  

Synchrotron XRD Rietveld refinement is combined with first-principles calculations to probe the effect of W doping on the IMT mechanism in VO2 nanorods, providing insights into the connection between atomic-scale phenomena and macro-scale properties.


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