Results 51 to 60 of about 978,564 (238)

Design principles for optimizing pyroelectric responses of doped HfO2

Applied Physics Express
Ferroelectric HfO _2 is an emerging pyroelectric material with promising energy-harvesting applications. Herein, via ab-initio molecular dynamics simulations, we investigate the role of dopants in tailoring the pyroelectricity in ferroelectric HfO _2 ...
Jian Liu
doaj   +1 more source

Four new tetragonal superhard sp3 carbon allotropes with wide direct band gaps

Results in Physics
In this study, four new tetragonal sp3 carbon allotropes with high dynamic and mechanical stabilities (I41/acd-C112, I4/mcm-C128, I4/mcm-C112, and I41/amd-C64) were predicted using first-principles calculations. The I41/acd-C112, I4/mcm-C128, I4/mcm-C112,
Xiaofei Jia, Qun Wei, Meiguang Zhang, Xuanmin Zhu   +3 more
doaj   +1 more source

Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements

Journal of Materials Research and Technology, 2023
The corrosion resistance of ferrous alloys is greatly influenced by the presence of alloying elements, however, predicting the coupling effects of these elements remains a challenge.
You Chen, Qingfeng Hou, Haitao Wang, En-Hou Han, Mingyang Gao, Zhiwei Qiao   +5 more
doaj   +1 more source

Structure maps for hcp metals from first principles calculations

, 2010
The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research.
Gus L. W. Hart, Ohad Levy, P. Villars, R. P. McCormack, Stefano Curtarolo, W. Hume-Rothery   +5 more
core   +1 more source

The electrochemical interface in first-principles calculations

Surface Science Reports, 2020
First-principles predictions play an important role in understanding chemistry at the electrochemical interface. Electronic structure calculations are straightforward for vacuum interfaces, but do not easily account for the interfacial fields and solvation that fundamentally change the nature of electrochemical reactions. Prevalent techniques for first-
Kathleen, Schwarz, Ravishankar, Sundararaman   +1 more
openaire   +3 more sources

Basis Functions for Linear-Scaling First-Principles Calculations

, 1996
In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work.
A.P. Seitsonen, C. Lee, C. M. Goringe, C.C. Chen, D.R. Hamann, D.R. Hamann, E. Hernández, E. Hernández, E. Hernández, E. Tsuchida, E. Tsuchida, E.L. Briggs, F. Gygi, F. Gygi, F. Gygi, F. Mauri, F. Mauri, G. Galli, G. Galli, G.P. Kerker, H.J. Monkhorst, J. Kim, J.-P. Lu, J.A. Appelbaum, J.P. Modisette, J.R. Chelikowsky, J.R. Chelikowsky, K. Cho, L. Kleinman, L.L. Schumaker, M. J. Gillan, M.C. Payne, M.J. Gillan, P. Hohenberg, P. Ordejón, P. Ordejón, P. Ordejón, P.M. Prenter, R. Car, R.W. Nunes, S. Baroni, S.Q. Wei, W. Hierse, W. Kohn, W. Yang, W. Yang, W. Yang, W.H. Press, X. Jing, X.P. Li   +49 more
core   +1 more source

First-Principles Calculation of Local Atomic Polarizabilities [PDF]

The Journal of Physical Chemistry A, 2007
Common methods of determining atomic polarizabilities suffer from the inclusion of nonlocal effects such as charge polarization. A new method is described for determining fully ab initio atomic polarizabilities based on calculating the response of atomic multipoles to the local electrostatic potential.
T C, Lillestolen, R J, Wheatley
openaire   +2 more sources

Effects of Transition Metal Substituents on Interfacial and Electronic Structure of CH₃NH₃PbI₃/TiO₂ Interface: A First-Principles Comparative Study

Nanomaterials, 2019
To evaluate the influence of transition metal substituents on the characteristics of CH3NH3PbI3/TiO2, we investigated the geometrical and electronic properties of transition metal-substituted CH3NH3PbI3/TiO2 by first-principles calculations.
Yao Guo, Yuanbin Xue, Xianchang Li, Chengbo Li, Haixiang Song, Yongsheng Niu, Hu Liu, Xianmin Mai, Jiaoxia Zhang, Zhanhu Guo   +9 more
doaj   +1 more source

First Principles Calculations of Fe on GaAs (100)

, 2003
We have calculated from first principles the electronic structure of 0.5 monolayer upto 5 monolayer thick Fe layers on top of a GaAs (100) surface. We find the Fe magnetic moment to be determined by the Fe-As distance.
A. Eichler, A. Filipe, B. Johansson, B. Sanyal, B. Sanyal, C. Isheden, C. Lallaizon, D.K. Biegelsen, E. Sjöstedt, E.M. Kneedler, F. Bensch, F.P. Zhang, G. Kresse, G. Kresse, G. Wedler, G.A. Prinz, H.J. Monkhorst, H.J. Zhu, J.J. Krebs, J.P. Perdew, J.W. Freeland, K. Shiraishi, M. Brockmann, M. Gester, M. Kosuth, M. Rahmoune, M.W. Ruckman, N. Moll, P.E. Blöchel, R.A. Gordon, S. Hirose, S. Mirbt, S.-H. Lee, S.A. Chambers, S.C. Hong, S.T. Erwin, Y.B. Xu   +36 more
core   +1 more source

Atomic-level insights into the initial oxidation mechanism of high-entropy diborides by first-principles calculations

Journal of Materiomics
Understanding the initial oxidation mechanism is critical for studying the oxidation resistance of high-entropy diborides. However, related studies are scarce. Herein, the initial oxidation mechanism of (Zr0.25Ti0.25Nb0.25Ta0.25)B2 high-entropy diborides
Yiwen Liu, Hulei Yu, Hong Meng, Yanhui Chu   +3 more
doaj   +1 more source