Papers by Keyword: Ab Initio

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Authors: Chao Xu, Dong Chen

Abstract: Ab initio electronic structures for β-Ge3N4 are investigated using ultrasoft pseudo-potential method within the...

Authors: A. Chik, S. Saad, R.M. Zaki, F. Che Pa, C.K. Yeoh

Abstract: The electronic structure of the perovskite manganites LaMnO3 and La2/3 Al1/3 MnO3 was...

Authors: Chao Xu, Dong Chen

Abstract: The structural and elastic properties of the cubic spinel Ge3N4 semiconductor have been investigated using the ab...

Authors: Jordi Rius, Xavier Torrelles, Carles Miravitlles
Authors: L. Li, S. Reich, J. Robertson

Abstract: We investigated the nucleation of SWNTs and the role of metallic catalyst using firstprinciples calculations. To avoid dangling bonds a...

Authors: Tokuteru Uesugi, Masanori Kohyama, Masahide Kohzu, Kenji Higashi
Authors: Wei Wei Ju, Tong Wei Li, Jing Han You, Zheng Xin Tang, Xiao Yang Gong, Hui Wang, Zhi Qiang Zhen, Qing Guo Zhang

Abstract: Performing ab-initio total-energy calculations to investigate the adsorption and diffusion processes of the Au atoms with both the clean...

Authors: Vsevolod I. Razumovskiy, A.Y. Lozovoi, Igor M. Razumovskii, Andrei V. Ruban

Abstract: A new approach to the design of Ni-based polycrystalline superalloys is proposed. It is based on a concept that under given structural...

Authors: Guillaume Vérité, F. Willaime, Chu Chun Fu

Abstract: The vacancy properties in group-IV hexagonal close-packed metals (Ti, Zr and Hf) have been investigated by Density Functional Theory (DFT)...

Authors: F. Sahtout Karoui, A. Karoui, George A. Rozgonyi, M. Hourai, Koji Sueoka
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