Effect of strain on the magnetic states of transition-metal atoms doped monolayer WS2 (English)
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In:
Computational materials science
;
117
; 354-360
;
2016
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ISSN:
- Article (Journal) / Print
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Title:Effect of strain on the magnetic states of transition-metal atoms doped monolayer WS2
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Contributors:
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Published in:Computational materials science ; 117 ; 354-360
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Publisher:
- New search for: Elsevier
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Place of publication:Amsterdam [u.a.]
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Publication date:2016
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ISSN:
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ZDBID:
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DOI:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 51.00 / 50.03
- Further information on Basic classification
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Source:
Table of contents – Volume 117
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Site preference of the alloying additions on mechanical and electronic properties of B2 ZrRu-based compoundsLiu, Shuai / Zhan, Yongzhong / Wu, Junyan / Chen, Xiaoxian / Ye, Haimei et al. | 2016
- 7
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Inverse simulated annealing: Improvements and application to amorphous InSbLos, Jan H. / Gabardi, Silvia / Bernasconi, Marco / Kühne, Thomas D. et al. | 2016
- 15
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Theoretical investigation of structural, electronic and magnetic properties for PtnNi55 − n (n =0–55) nanoparticlesWang, Lixia / Yang, Yongpeng / Wang, Ning / Huang, Shiping et al. | 2016
- 24
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Multi-scale fatigue model and image-based simulation of collective short cracks evolution processSun, Bin / Xu, You-Lin / Li, Zhaoxia et al. | 2016
- 33
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Influence of interlayer cations on structural properties of montmorillonites: A dispersion-corrected density functional theory studyLi, Haitao / Kang, Tianhe / Zhang, Bin / Zhang, Jianjun / Ren, Jun et al. | 2016
- 40
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Molecular dynamics simulation of temperature effect on tensile mechanical properties of single crystal tungsten nanowireMa, Bin / Rao, Qiuhua / He, Yuehui et al. | 2016
- 45
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First-principles modeling of energetic and mechanical properties of Ni–Cr, Ni–Re and Cr–Re random alloysBreidi, A. / Fries, S.G. / Palumbo, M. / Ruban, A.V. et al. | 2016
- 54
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First principle calculations of the adsorption of molecular H2 in Cu[Fe(CN)5NO] metal nitroprussides. An insight into H2–host interactionsMorera-Boado, C. / Reyes-Retana, J.A. / Avila, M. / Mikosch, H. et al. | 2016
- 65
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Structure and gap opening of graphene with Fe doped bridged trivacancyHu, Xielong / Meng, Fanyan et al. | 2015
- 71
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Comparative study of H2 adsorption on B24N24, Al24N24 and B12Al12N24 clustersMa, Zhanlin / Zhang, Yan / Li, Fei / Chen, Hongshan et al. | 2016
- 71
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Comparative study of HMa, Zhanlin et al. | 2016
- 76
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Topological electronic states of bismuth selenide thin films upon structural surface defectsHermanowicz, M. / Radny, M.W. et al. | 2016
- 83
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Generalization of first-principles thermodynamic model: Application to hexagonal close-packed -Fe3NBakkedal, Morten B. / Shang, Shun-Li / Liu, Zi-Kui / Somers, Marcel A.J. et al. | 2016
- 90
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Electronic structure and reactivity of (TiO2)n (n =1–10) nano-clusters: Global and local hardness based DFT studyArab, Ali / Ziari, Fatemeh / Fazli, Mostafa et al. | 2016
- 90
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Electronic structure and reactivity of (TiOArab, Ali et al. | 2016
- 98
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Ab initio study of pressure-induced phase transition, band gaps and X-ray photoemission valence band spectra of YVO4Werwiński, M. / Kaczkowski, J. / Leśniak, P. / Malinowski, W.L. / Szajek, A. / Szczeszak, A. / Lis, S. et al. | 2016
- 98
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study of pressure-induced phase transition, band gaps and X-ray photoemission valence band spectra of YVOWerwiński, M et al. | 2016
- 103
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Helical wrapping of long-chained polyacetylene (PA) on metallic nanowires: MD simulation insightsXue, Qingzhong / Liu, Zilong / Xia, Fujun / Tao, Yehan / Jin, Yakang et al. | 2016
- 110
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H2S adsorption on graphene in the presence of sulfur: A density functional theory studyFaye, Omar / Raj, Abhijeet / Mittal, Vikas / Beye, Aboubaker Chedikh et al. | 2016
- 110
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HFaye, Omar et al. | 2016
- 120
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Buckling effects on electronic and optical properties of BeO monolayer: First principles studyJalilian, Jaafar / Safari, Mandana / Naderizadeh, Sara et al. | 2016
- 127
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A study of mechanical properties of multi-layered graphene using modified Nosé–Hoover based molecular dynamicsYu, Ching-Feng / Chen, Kun-Ling / Cheng, Hsien-Chie / Chen, Wen-Hwa et al. | 2016
- 139
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Phase-field simulation of austenite growth behavior: Insights into the austenite memory phenomenonSong, Pengcheng / Ji, Yanzhou / Chen, Lei / Liu, Wenbo / Zhang, Chi / Chen, Long-Qing / Yang, Zhigang et al. | 2016
- 151
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A molecular dynamics study of heterogeneous nucleation at grain boundaries during solid-state phase transformationsSong, H. / Hoyt, J.J. et al. | 2016
- 164
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Probability-based threshold displacement energies for oxygen and silicon atoms in α-quartz silicaCowen, Benjamin J. / El-Genk, Mohamed S. et al. | 2015
- 172
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Structures and electronic properties of vacancies at the interface of hybrid graphene/hexagonal boron nitride sheetDing, Ning / Lei, Yanqiang / Chen, Xiangfeng / Deng, Zhigang / Ng, Siu-Pang / Wu, Chi-Man Lawrence et al. | 2015
- 180
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The microstructure evolution of U1 and U2 nanowires constrained in Al matrixXiao, Shidi / Kong, Yi / Qiu, Yue / Du, Yong et al. | 2016
- 188
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Atomistic investigation of the intrinsic toughening mechanism in metallic glassZhou, Xiaoling / Chen, Changqing et al. | 2016
- 195
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Multiscale modeling of the effect of waviness and agglomeration of CNTs on the elastic properties of nanocompositesAlian, A.R. / El-Borgi, S. / Meguid, S.A. et al. | 2016
- 205
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Large-scale phase-field simulations of ternary eutectic microstructure evolutionSteinmetz, Philipp / Hötzer, Johannes / Kellner, Michael / Dennstedt, Anne / Nestler, Britta et al. | 2016
- 215
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Prediction of potential candidates for dispersion strengthening materials in Ni based alloysHong, Ki-Ha / Kim, Jeoung Han / Chang, Kunok / Kwon, Junhyun et al. | 2016
- 221
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Finite element simulation and experimental investigation of residual stresses in selective laser melted Ti–Ni shape memory alloyGu, Dongdong / He, Beibei et al. | 2016
- 233
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Influence of surface roughening on indentation behavior of thin copper coatings using a molecular dynamics approachHansson, P. et al. | 2016
- 240
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Molecular dynamics study on nanometric cutting of ion implanted siliconWang, Jinshi / Zhang, Xiaodong / Fang, Fengzhou et al. | 2016
- 251
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First-principles study on the adsorption and dissociation of H2 molecules on Be(0001) surfacesSun, Qingqiang / Yang, Tianle / Yang, Li / Fan, Kaimin / Peng, Shuming / Long, Xinggui / Zhou, Xiaosong / Zu, Xiaotao / Du, Jincheng et al. | 2016
- 259
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Structural transition region of liquid Mg–Li alloysWang, Jin / Zhang, Qiang / Qin, Jingyu et al. | 2016
- 266
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Effects of transition metal (TM=Zr, Hf, Nb, Ta, Mo, W) elements on the shear properties of TMB2s: A first-principles investigationDai, Fu-Zhi / Zhou, Yanchun et al. | 2016
- 266
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Effects of transition metal (TMDai, Fu-Zhi et al. | 2016
- 270
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Application of machine learning methods for the prediction of crystal system of cathode materials in lithium-ion batteriesAttarian Shandiz, M. / Gauvin, R. et al. | 2016
- 279
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Effect of edge-hydrogen passivation and nanometer size on the electronic properties of phagraphene ribbonsLiu, Yunjin / Chen, Zheng / Tong, Lijia / Zhang, Jing / Sun, Dongqiang et al. | 2016
- 286
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Phase field simulation of dendrite growth in binary Ni–Cu alloy under the applied temperature gradientWu, X.H. / Wang, G. / Zhao, L.Z. / Zeng, D.C. / Liu, Z.W. et al. | 2016
- 294
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Effects of chirality and number of graphene layers on the mechanical properties of graphene-embedded copper nanocompositesDuan, Ke / Zhu, Fulong / Tang, Kai / He, Liping / Chen, Yanming / Liu, Sheng et al. | 2016
- 300
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Ferromagnetism in zigzag GaN nanoribbons with tunable half-metallic gapLuo, Kai-Wu / Xu, Liang / Wang, Ling-Ling / Li, Quan / Wang, Zhiyong et al. | 2016
- 306
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Structural and response properties of all BaTiO3 phases from density functional theory using the projector-augmented-wave methodsGoh, E.S. / Ong, L.H. / Yoon, T.L. / Chew, K.H. et al. | 2016
- 306
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Structural and response properties of all BaTiOGoh, E.S et al. | 2016
- 315
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Role of grain boundary on the sources of size effectsVoyiadjis, George Z. / Yaghoobi, Mohammadreza et al. | 2016
- 330
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Understanding the mechanical behavior of fiber/matrix interfaces during push-in tests by means of finite element simulations and a cohesive zone modelEsqué-de los Ojos, D. / Ghisleni, R. / Battisti, A. / Mohanty, G. / Michler, J. / Sort, J. / Brunner, A.J. et al. | 2016
- 338
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A molecular characterization of hyper-cross-linked hybrid polyPOSS-imide networksNeyertz, Sylvie / Brown, David / Raaijmakers, Michiel J.T. / Benes, Nieck E. et al. | 2016
- 354
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Effect of strain on the magnetic states of transition-metal atoms doped monolayer WS2Yang, Yi / Fan, Xiao-Li / Zhang, Han et al. | 2016
- 361
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Effects of uniaxial strain on stability and structural evolution of vacancy clusters in copperYe, Fei / Liu, Jin Mei / Tong, Ke / Li, Zitian / Che, Honglong / Lei, Ming Kai et al. | 2016
- 370
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Spalling behaviors of Pb induced by ramp-wave-loading: Effects of the loading rise time studied by molecular dynamics simulationsXiang, Meizhen / Chen, Jun / Su, Rui et al. | 2016
- 380
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The electronic and magnetic properties of anion doped (C, N, S) GaFeO3; an ab initio DFT studyAtanelov, J. / Mohn, P. et al. | 2016
- 390
-
Is the error on first-principles volume predictions absolute or relative?Lejaeghere, Kurt / Vanduyfhuys, Louis / Verstraelen, Toon / Van Speybroeck, Veronique / Cottenier, Stefaan et al. | 2016
- 397
-
An atomistic study of the correlation between the migration of planar and curved grain boundariesWicaksono, A.T. / Sinclair, C.W. / Militzer, M. et al. | 2016
- 406
-
Distinctive nanofriction of graphene coated copper foilWang, Weihui / Peng, Qing / Dai, Yiquan / Qian, Zhengfang / Liu, Sheng et al. | 2016
- 412
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Temperature effect on kinetic friction characteristics of Cu substrate composed by single crystal and polycrystalline structuresChien, Chi-Hui / Wang, Chung-Ting / Tsai, Cing-Han / Yang, Ping-Feng / Lu, Ying-Xu / Chen, Bo-Syun et al. | 2016
- 422
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New ternary nanolaminated carbide MoHadi, M.A et al. | 2016
- 422
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New ternary nanolaminated carbide Mo2Ga2C: A first-principles comparison with the MAX phase counterpart Mo2GaCHadi, M.A. et al. | 2016
- 428
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Atomistic investigation of the effect of nano-structural shape on the mechanical response of SiC/Cu interpenetrating phase nanocompositesShadlou, S. / Wegner, L.D. et al. | 2016
- 437
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Investigation of grain-scale microstructural variability in tantalum using crystal plasticity-finite element simulationsLim, Hojun / Dingreville, Rémi / Deibler, Lisa A. / Buchheit, Thomas E. / Battaile, Corbett C. et al. | 2016
- 445
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Effect of grain boundary segregation on the deformation mechanisms and mechanical properties of nanocrystalline binary aluminum alloysBabicheva, Rita I. / Dmitriev, Sergey V. / Bai, Lichun / Zhang, Ying / Kok, Shaw Wei / Kang, Guozheng / Zhou, Kun et al. | 2016
- 455
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A density functional theory investigation of the reactions of Fe and FeO2 with O2Nakazawa, T. / Kaji, Y. et al. | 2016
- 468
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Nanoscale properties of PbZrO3 nanowires: Phase competition for enhanced energy conversion and storageHerchig, R. / Mani, B.K. / Lisenkov, S. / Ponomareva, I. et al. | 2016
- 468
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Nanoscale properties of PbZrOHerchig, R et al. | 2016
- 472
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Hybrid functional study of structural, electronic, bonding and optical properties of CdSiP2Xiao, Jianping / He, Zhiyu / Zhu, Shifu / Chen, Baojun / Jiang, Gang et al. | 2016
- 478
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Optimal design and system characterization of graphene sheets in a micro/nano actuatorLai, Hsin-Yi / Hsu, Chi-Hua / Chen, Chao-Kuang et al. | 2015
- 489
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Magnetic properties in Fe-doped SnS2: Density functional calculationsSun, Lili / Zhou, Wei / Liang, Yinghua / Liu, Li / Wu, Ping et al. | 2016
- 489
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Magnetic properties in Fe-doped SnSSun, Lili et al. | 2016
- 496
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Novel high-pressure phases of AlN: A first-principles studyLiu, Chao / Hu, Meng / Luo, Kun / Cui, Lin / Yu, Dongli / Zhao, Zhisheng / He, Julong et al. | 2016
- 502
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Quantifying the particle size and interphase percolation effects on the elastic performance of semi-crystalline nanocompositesZamani Zakaria, Afshin / Shelesh-Nezhad, Karim et al. | 2016
- 511
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Effectiveness of the random sequential absorption algorithm in the analysis of volume elements with nanoplateletsPontefisso, Alessandro / Zappalorto, Michele / Quaresimin, Marino et al. | 2016
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Molecular dynamics simulations of crack growth behavior in Al in the presence of vacanciesChandra, S. / Kumar, N.N. / Samal, M.K. / Chavan, V.M. / Patel, R.J. et al. | 2016
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Effects of strain and interface on magnetic anisotropy of FeCo/FePt: A first principles studyKhan, Imran / Hong, Jisang et al. | 2016
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Reconstruction of co-continuous ceramic composites three-dimensional microstructure solid model by generation-based optimization methodWang, Qingxiang / Zhang, Hongmei / Cai, Hongnian / Fan, Qunbo / Li, Guoju et al. | 2016
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Tunable surface-plasmon-polariton-like modes based on graphene metamaterials in terahertz regionYao, Zehan / Huang, Yuanyuan / Wang, Qian / Hu, Fangrong / Quan, Baogang / Li, Junjie / Gu, Changzhi / Xu, Xinlong et al. | 2015
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Design of a micro machine tool with double-toggle mechanismsWang, Shih-Ming / Ye, Zhe-Zhi / Lee, Chun-Yi / Wang, Chun-Chieh et al. | 2016
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Effect of holding time on microstructure and mechanical properties of resistance spot welds between low carbon steel and advanced high strength steelLong, Haiqiang / Hu, Yumei / Jin, Xiaoqing / Shao, Jinhua / Zhu, Hao et al. | 2016
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Manipulation of fluorescence from Gaussian distributed atoms in a coherent photonic-band-gap reservoirCheng, Szu-Cheng / Wu, Jing-Nuo / Chen, Ting-Wei et al. | 2016
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The electronic structure of organic–inorganic hybrid perovskite solar cell: A first-principles analysisPan, Yu-Yun / Su, Yen-Hsun / Hsu, Chuang-Han / Huang, Li-Wen / Kaun, Chao-Cheng et al. | 2015
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An optimization procedure for spot-welded structures based on SIMP methodLong, Haiqiang / Hu, Yumei / Jin, Xiaoqing / Yu, Huili / Zhu, Hao et al. | 2015
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