First-principles investigation of surface properties and adsorption of oxygen on Ni-22Cr and the role of molybdenum

2018 ◽  
Vol 134 ◽  
pp. 103-111 ◽  
Author(s):  
Adib J. Samin ◽  
Christopher D. Taylor
Keyword(s):  
Surface Properties ◽  
First Principles

Role of dislocations in the bcc-hcp transition under high pressure: A first-principles approach in beryllium

2020 ◽  
Vol 4 (6) ◽  
Author(s):  
Vanessa Riffet ◽  
Bernard Amadon ◽  
Nicolas Bruzy ◽  
Christophe Denoual
Keyword(s):  
High Pressure ◽  
First Principles

A first-principles study of the atomic layer deposition of ZnO on carboxyl functionalized carbon nanotubes: the role of water molecules

2021 ◽  
Vol 23 (5) ◽  
pp. 3467-3478
Author(s):  
J. I. Paez-Ornelas ◽  
H. N. Fernández-Escamilla ◽  
H. A. Borbón-Nuñez ◽  
H. Tiznado ◽  
Noboru Takeuchi ◽  
...  
Keyword(s):  
First Principles ◽  
Ligand Exchange ◽  
Functional Group ◽  
Atomic Layer ◽  
High Reactivity ◽  
Water Molecules ◽  
Exchange Reactions ◽  
Layer Deposition ◽  
The Right

Atomic description of ALD in systems that combine large surface area and high reactivity is key for selecting the right functional group to enhance the ligand-exchange reactions.

scholarly journals The Promoter Role of Amines in the Condensation of Silicic Acid: A First-Principles Investigation

ACS Omega ◽  
2021 ◽  
Author(s):  
Xin Liu ◽  
Cai Liu ◽  
Zhe Feng ◽  
Changgong Meng
Keyword(s):  
Silicic Acid ◽  
First Principles

First-principles insights into role of hydrogen atom in black titania

2017 ◽  
Vol 139 ◽  
pp. 84-88 ◽  
Author(s):  
S. Samaneh Ataei ◽  
S. Javad Hashemifar ◽  
Mohammad Reza Mohammadizadeh
Keyword(s):  
Hydrogen Atom ◽  
First Principles

An effective and efficient approach to p-type AlN by Be2:O codoping from first-principles calculations

2016 ◽  
Vol 30 (20) ◽  
pp. 1650257
Author(s):  
Meng Zhao ◽  
Wenjun Wang ◽  
Jun Wang ◽  
Junwei Yang ◽  
Weijie Hu ◽  
...  
Keyword(s):  
First Principles ◽  
Ionization Energy ◽  
Hole Concentration ◽  
Valence Band Maximum ◽  
First Principles Calculations ◽  
Mutual Compensation ◽  
Efficient Approach ◽  
P Type ◽  
Codoping Method

Various Be:O-codoped AlN crystals have been investigated via first-principles calculations to evaluate the role of the different combinations in effectively and efficiently inducing p-type carriers. It is found that the O atom is favored to bond with two Be atoms. The formed Be2:O complexes decrease the acceptor ionization energy to 0.11 eV, which is 0.16 eV lower than that of an isolated Be in AlN, implying that the hole concentration could probably be increased by 2–3 orders of magnitude. The electronic structure of Be2:O-codoped AlN shows that the lower ionization energy can be attributed to the interaction between Be and O. The Be–O complexes, despite failing to induce p-type carriers for the mutual compensation of Be and O, introduce new occupied states on the valence-band maximum (VBM) and hence the energy needed for the transition of electrons to the acceptor level is reduced. Thus, the Be2:O codoping method is expected to be an effective and efficient approach to realizing p-type AlN.

First-principles study of the surface properties of U-Mo system

2018 ◽  
Vol 142 ◽  
pp. 355-360 ◽  
Author(s):  
Zhi-Gang Mei ◽  
Linyun Liang ◽  
Abdellatif M. Yacout
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
First Principles Study
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