FIRST_PRINCIPLES

作品数：249被引量：242H指数：6
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High-pressure polymorphs of LiPN2： A first-principles study
《Frontiers of physics》2018年第5期147-152,共6页Jian Lv Xin Yang Dan Xu Yu-Xin Huang Hong-Bo Wang Hui Wang 
The authors acknowledge funding support from the National Natural Science Foundation of China （GrantNos. 11474128 and 11534003）, Science Challenge Project （Grant No. TZ2016001）, National Key Research and Development Pro- gram of China （Grant Nos. 2016YFB0201200, 2016YFB0201201, and 2016YFB0201204）, and Program for JLU Science and Tech- nology Innovative Research Team. Parts of the calculations were performed in the high-performance computing center of Jilin Uni- versity.
In this work, high-pressure phase behavior of LiPN2 within 0-300 GPa was studied by using an unbiased structure searching method in combination with first-principles calculations. Three pressure- induced phase transit...
关键词：lithium nitridophosphates phase transition high pressure first principles 
Penta-P2X （X=C, Si） monolayers as wide-bandgap semiconductors： A first principles prediction被引量：4
《Frontiers of physics》2018年第3期101-109,共9页Mosayeb Naseri Shiru Lin Jaafar Jalilian Jinxing Gu Zhongfang Chen 
By means of density functional theory computations, we predicted two novel two-dimensional （2D） nanolnaterials, namely P2X （X=C, Si） monolayers with pentagonal configurations. Their structures, stabilities, intrin...
关键词：2D materials density functional calculations wide bandgap semiconductors 
Impurity-limited quantum transport variability in magnetic tunnel junctions被引量：1
《Frontiers of physics》2017年第4期147-152,共6页Jianing Zhuang Yin Wang Yan Zhou Jian Wang Hong Guo 
We report an extensive first-principles investigation of impurity-induced device-to-device variability of spin-polarized quantum tunneling through Fe/MgO/Fe magnetic tunnel junctions （MTJ）. In particular, we calcula...
关键词：megnetic tunnel junctions tunnel magnetoresistance first principles NEGF-DFT 
Spin filtering in transition-metal phthalocyanine molecules from first principles被引量：1
《Frontiers of physics》2017年第4期79-84,共6页Li Niu Huan Wang Lina Bai Ximing Rong Xiaojie Liu Hua Li Haitao Yin 
This work was financially supported by the opening project of Key Laboratory for Photonic and Electronic Bandgap Materials of Ministry of Education and the National Nat- ural Science Foundation of China （Grant No. 11504072）.
Using first-principles calculations based on density functional theory and the nonequilibrium Green＇s function formalism, we studied the spin transport through metal-phthalocyanine （MPc, M=Ni, Fe, Co, Mn, Cr） molec...
关键词：phthalocyanine molecule spin transport negative differential resistance 
First principles study on magnetic and electronic properties with rare-earth atoms doped SWCNTs被引量：3
《Frontiers of physics》2012年第3期353-359,共7页Shun-li Yue Hong Zhang 
The adsorptions of rare-earth （RE） atoms on （6, 0） and （8, 0） single-walled carbon nanotubes （SWCNTs） have been investigated by using the first-principles pseudopotential plane wave method within density funct...
关键词：DFT RE atoms single-walled carbon nanotubes （SWCNTs） DOPING 
Substitution effects on the hydrogen storage behavior of AB2 alloys by first principles被引量：1
《Frontiers of physics》2011年第2期214-219,共6页Fen LI Ji-jun ZHAO Li-xian SUN 
Acknowledgements The authors gratefully acknowledge the financial supports for this work from the Central Universities of China （No. DUT10ZD211）, the National Natural Science Foundation of China （Grant Nos. 10774019, 20833009, 20873148, U0734005, 51071146, and 51071081）, the National Basic Research Program of China （973 program） （Grant No. 2010CB631303）, Dalian Scientific Fund （Grant No. 2009A11GX052）, and the State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology （Grant Nos. KFJJ08-5 and KFJJ10-1Z）.
The hydrogen storage behavior of the TiCr2 and ZrCr2 alloys substituted with the third components （Zr, V, Fe, Ni） have been studied using first-principles calculations. The change of the hydrogen absorption energies...
关键词：alloy hydrogen storage DOPING FIRST-PRINCIPLES 
Metal-decorated defective BN nanosheets as hydrogen storage materials被引量：2
《Frontiers of physics》2011年第2期224-230,共7页Ming LI Ya-fei LI Zhen ZHOU Pan-wen SHEN 
Density functional theory computations were performed to investigate hydrogen adsorption in metaldecorated defective BN nanosheets. The binding energies of Ca and Sc on pristine BN nanosheets are much lower than the c...
关键词：BN NANOSHEETS hydrogen storage first principles 
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