Results 21 to 30 of about 326,565 (290)

Electronic characteristics of CdS quantum dots with defects

Tekhnologiya i Konstruirovanie v Elektronnoi Apparature, 2020
Using the density functional theory and the generalized gradient approximation, we calculated the atomic structure, the density of electronic states, and the optical absorption spectra of CdS quantum dots containing intrinsic defects — a cadmium vacancy ...
Ihor Kupchak, Dmytro Korbutyak, Natalya Serpak   +2 more
doaj   +1 more source

Identifying vacancy complexes in compound semiconductors with positron annihilation spectroscopy: a case study of InN [PDF]

, 2011
We present a comprehensive study of vacancy and vacancy-impurity complexes in InN combining positron annihilation spectroscopy and ab-initio calculations.
Christian Rauch, Filip Tuomisto, Ilja Makkonen, K. Saarinen, W. J. Schaff   +4 more
core   +2 more sources

Development of neural network potential for Al-based alloys containing vacancy

Mechanical Engineering Journal, 2023
Potential energy of an alloy is an essential indicator for evaluating the stability of the structure in predicting new materials. Therefore, how to calculate the potential energy in material design has become an inevitable problem. While first-principles
Jia ZHAO, Yutaro MAEDA, Kenjiro SUGIO, Gen SASAKI   +3 more
doaj   +1 more source

Low temperature detection of ammonia vapor based on Al-doped SnO2 nanowires prepared by thermal evaporation technique

Journal of Asian Ceramic Societies, 2018
With the growth of nanotechnology during the last few decades, development of novel materials, devices, or other structures possessing at least one dimension in nanoscale has found immense attractions for functional applications. The present work reports
Sudip K. Sinha
doaj   +1 more source

Molecular Dynamic Simulation of Defective Graphene Nanoribbons for Tension and Vibration

Nanomaterials, 2022
As deformation and defects are inevitable during the manufacture and service of graphene resonators, comprehensive molecular dynamic (MD) simulations are performed to investigate the vibrational properties of the defective single-layer graphene sheets ...
Jia-Jia Mao, Shuang Liu, Lili Li, Jie Chen   +3 more
doaj   +1 more source

Structural Transition of Vacancy–Solute Complexes in Al–Mg–Si Alloys

Metals, 2021
To theoretically examine the structural transition of vacancy–solute complexes in Al–Mg–Si alloys, we performed first-principles calculations for layered vacancy–solute complexes with additional Mg atoms.
Masataka Mizuno, Kazuki Sugita, Hideki Araki   +2 more
doaj   +1 more source

The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni

Nanomaterials, 2020
This work presents a comprehensive and detailed ab initio study of interactions between the tilt Σ5(210) grain boundary (GB), impurities X (X = Al, Si) and vacancies (Va) in ferromagnetic fcc nickel.
Martina Mazalová, Monika Všianská, Jana Pavlů, Mojmír Šob   +3 more
doaj   +1 more source

Influence of Vacancy on Structural Stability, Mechanical Properties and Electronic Structures of a Ti₅Sn₃ Compound from First-Principles Calculations

Crystals, 2022
Titanium alloy is widely used in biomedical materials. Ti-Sn alloy is a new type β titanium alloy with no toxicity. In this paper, the mechanical and electronic properties of Ti5Sn3 with vacancy defects have been studied by using first-principles method.
Xingzhi Pang, Fenggui Wei, Dong Liu, Wenchao Yang, Yanjun Zhao, Jingwu Wu, Mingjun Pang, Jianbing Yang   +7 more
doaj   +1 more source

Physics and chemistry of hydrogen in the vacancies of semiconductors [PDF]

, 2003
Hydrogen is well known to cause electrical passivation of lattice vacancies in semiconductors. This effect follows from the chemical passivation of the dangling bonds.
A. Fara, A. Gali, A. Zywietz, Adam Gali, B. Aradi, Bernadett Szûcs, C. G. Van de Walle, C. G. Van de Walle, C. Stampfl, Chris G. Van de Walle, D. M. Ceperley, G. A. Baraff, G. Makov, H. J. Monkhorst, H.-U. Baier, I. Gorczyca, I. Jiménez, J. Lu, J. Neugebauer, J. Neugebauer, J. P. Perdew, J.N. Russell, Jr., L. J. Schowalter, M. Bockstedte, M. Fanciulli, M. Yeadon, N. Troullier, P. Piquini, Peter Deák, T. Mattila, V. A. Gubanov, W. Kohn, W. Orellana, W. Orellana, Zoltán Hajnal   +34 more
core   +1 more source

Self-passivation of vacancies in \alpha-PbO

, 2013
We introduce a self-passivation of single lead (Pb) and oxygen (O) vacancies in the \alpha-PbO compound through formation of a Pb-O vacancy pair. The preferential mechanism for pair formation involves initial development of the single Pb vacancy which ...
Berashevich, J., Reznik, A., Rowlands, J. A.   +2 more
core   +1 more source