Electronic and optical properties of MoS2–WS2 multi-layers: First principles study (English)
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In:
Computational materials science
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92
; 451-456
;
2014
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ISSN:
- Article (Journal) / Print
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Title:Electronic and optical properties of MoS2–WS2 multi-layers: First principles study
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Contributors:
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Published in:Computational materials science ; 92 ; 451-456
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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:2014
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ISSN:
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ZDBID:
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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
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Source:
Table of contents – Volume 92
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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Effect of Ni solute on grain boundary diffusivity and structure of βSnLee, Yongchang / Basaran, Cemal et al. | 2014
- 8
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Phase transformation behavior in titanium single-crystal nanopillars under [0001] orientation tension: A molecular dynamics simulationRen, Junqiang / Sun, Qiaoyan / Xiao, Lin / Ding, Xiangdong / Sun, Jun et al. | 2014
- 13
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Single-grit modeling and simulation of crack initiation and propagation in SiC grinding using maximum undeformed chip thicknessZhu, Dahu / Yan, Sijie / Li, Beizhi et al. | 2014
- 22
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Investigation of oxygen point defects in cubic ZrO2 by density functional theoryLiu, Bin / Xiao, Haiyan / Zhang, Yanwen / Aidhy, Dilpuneet S. / Weber, William J. et al. | 2014
- 28
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Numerical modelling and experimental approach for surface morphology evaluation during ultrasonic shot peeningYin, Fei / Hua, Lin / Wang, Xiaoming / Rakita, Milan / Han, Qingyou et al. | 2014
- 36
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Potential energy surface trekking: Application to carbon at terapascal pressuresIshikawa, Takahiro et al. | 2014
- 41
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Monte Carlo simulation of silicon nanocrystal formation in the presence of impurities in a SiNx matrixBouhadiche, Adil / Bouridah, Hachemi / Boutaoui, Noureddine et al. | 2014
- 47
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Modelling of the hot deformation behaviour of a titanium alloy using constitutive equations and artificial neural networkZhao, Jingwei / Ding, Hua / Zhao, Wenjuan / Huang, Mingli / Wei, Dongbin / Jiang, Zhengyi et al. | 2014
- 57
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Structural, elastic properties and electronic structure of Cr3B4-type borides: An ultra-incompressible materialPan, Y. et al. | 2014
- 63
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Expansion research on half-metallic materials in double perovskites of Sr2 BB′O6 (B =Co, Cu, and Ni; B′=Mo, W, Tc, and Re; and BB′=FeTc)Liu, Y.P. / Fuh, H.R. / Wang, Y.K. et al. | 2014
- 69
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Lattice dynamics and thermodynamical study of yttrium monochalcogenidesShinde, Satyam M. / Gupta, Sanjay D. / Gupta, Sanjeev K. / Jha, Prafulla K. et al. | 2014
- 76
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Numerical modeling of eigenmodes and eigenfrequencies of hetero-junction carbon nanotubes with pentagon–heptagon pair defectsImani Yengejeh, Sadegh / Akbar Zadeh, Mojtaba / Öchsner, Andreas et al. | 2014
- 84
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Force and magnetic field sensor based on measurement of tunneling conductance between ends of coaxial carbon nanotubesPopov, Andrey M. / Lebedeva, Irina V. / Knizhnik, Andrey A. / Lozovik, Yurii E. / Poklonski, Nikolai A. / Siahlo, Andrei I. / Vyrko, Sergey A. / Ratkevich, Sergey V. et al. | 2014
- 92
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Elastic, electronic, optical, and spectroscopic properties of β-AgMO2 (M=Al and Ga): First-principles calculationsGuo, Lei / Zhu, Shanhong / Zhang, Shengtao / Feng, Wenjiang et al. | 2014
- 102
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Use of decision tree models based on evolutionary algorithms for the morphological classification of reinforcing nano-particle aggregatesFernandez Martinez, Roberto / Okariz, Ana / Ibarretxe, Julen / Iturrondobeitia, Maider / Guraya, Teresa et al. | 2014
- 114
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A phenomenological approach to investigate nanocrystalline grain growthZöllner, Dana et al. | 2014
- 120
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Possible origin of ferromagnetism in undoped monoclinic HfO2 filmWang, Min / Feng, Min / Lu, Yuan et al. | 2014
- 127
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Adsorption of H2S molecules on non-carbonic and decorated carbonic graphenes: A van der Waals density functional studyGanji, M.D. / Sharifi, N. / Ahangari, M. Ghorbanzadeh et al. | 2014
- 135
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Magnetic origin of the chemical balance in alloyed Fe–Cr stainless steels: First-principles and Ising model studyAiriskallio, E. / Nurmi, E. / Väyrynen, I.J. / Kokko, K. / Ropo, M. / Punkkinen, M.P.J. / Johansson, B. / Vitos, L. et al. | 2014
- 141
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Structural, elastic and electronic structure of LiCu2Si, LiCu2Ge and LiAg2Sn intermetallic compoundsOkoye, C.M.I. et al. | 2014
- 149
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Numerical modeling of laser assisted machining of a beta titanium alloyXi, Yao / Zhan, Hongyi / Rahman Rashid, R.A. / Wang, Gui / Sun, Shoujin / Dargusch, Matthew et al. | 2014
- 157
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Lattice Boltzmann model for predicting effective thermal conductivity of composite with randomly distributed particles: Considering effect of interactions between particles and matrixZhou, Feng / Cheng, Guangxu et al. | 2014
- 166
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Scaling behavior of the surface energy in face-centered cubic metalsJo, Minho / Choi, Y.W. / Koo, Y.M. / Kwon, S.K. et al. | 2014
- 172
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Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenationEsrafili, Mehdi D. / Nurazar, Roghaye et al. | 2014
- 178
-
First-principles study of electronic and elastic properties of EuCd and GdCdPagare, Gitanjali / Devi, Hansa / Chouhan, Sunil Singh / Sanyal, Sankar P. et al. | 2014
- 185
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Thermo-mechanical properties of a piezoelectric polyimide carbon nanotube composite: Assessment of composite theoriesChakrabarty, Arnab / Çağın, Tahir et al. | 2014
- 192
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Thickness, chirality and pattern dependence of elastic properties of hydrogen functionalized grapheneHuang, J. / Wong, C.H. et al. | 2014
- 199
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Local atomic structures in grain boundaries of bulk nanocrystalline aluminium: A molecular dynamics simulation studyHou, Zhaoyang / Tian, Zean / Mo, Yunfei / Liu, Rangsu et al. | 2014
- 206
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Dynamic stability of the single-layer transition metal dichalcogenidesLi, Yunguo / Li, Yan-Ling / Sun, Weiwei / Ahuja, Rajeev et al. | 2014
- 213
-
Framework for reactive mass transport: Phase change modeling of concrete by a coupled mass transport and chemical equilibrium modelJensen, M.M. / Johannesson, B. / Geiker, M.R. et al. | 2014
- 224
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Prediction of static globularization of Ti-17 alloy with starting lamellar microstructure during heat treatmentXu, Jianwei / Zeng, Weidong / Jia, Zhiqiang / Sun, Xin / Zhou, Jianhua et al. | 2014
- 231
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Elastic and electronic properties of LiBSi2 under pressure from first principlesLiu, Min / Cheng, Yan / Yuan, Jiao-Nan / Ji, Guang-Fu / Gong, Min et al. | 2014
- 238
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Effect of phase shift between geometrical and chemical patterning in nematic liquid crystal cells: A Monte Carlo studyDontabhaktuni, Jayasri / Jose, Regina / Murthy, K.P.N. / Sastry, V.S.S. et al. | 2014
- 244
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Tuning the electronic properties of half- and full-hydrogenated germanene by chlorination and hydroxylation: A first-principles studyXiao, Pin / Fan, Xiao-Li / Liu, Li-Min et al. | 2014
- 253
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Structural, electronic and elastic properties of AlFe2B2: First-principles studyCheng, Y. / Lv, Z.L. / Chen, X.R. / Cai, L.C. et al. | 2014
- 258
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First-principles investigations on Pb–Ba intermetallic compoundsDuan, Y.H. / Sun, Y. / Peng, M.J. et al. | 2014
- 267
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Modeling diffusion-governed solidification of ternary alloys – Part 2: Macroscopic transport phenomena and macrosegregationWu, M. / Li, J. / Ludwig, A. / Kharicha, A. et al. | 2014
- 286
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A dislocation-based model for high temperature cyclic viscoplasticity of 9–12Cr steelsBarrett, R.A. / O’Donoghue, P.E. / Leen, S.B. et al. | 2014
- 298
-
Electronic, magnetic and optical properties of cubic double perovskites Ba2CrMoO6 and Ba2CrWO6 with (d3–d1) systemSaad H.-E., M. Musa et al. | 2014
- 305
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Assessment of simplified 2D grain growth models from numerical experiments based on a level set frameworkCruz-Fabiano, A.L. / Logé, R. / Bernacki, M. et al. | 2014
- 313
-
The relation of mechanical properties and local structures in bulk Mg54(Cu1− xAgx)35Y11 metallic glasses: Ab initio molecular dynamics simulationsPan, Haijun / Meng, Xiangying / An, Qi / Wen, Xiaohong / Qin, Gaowu / Goddard, William A. III et al. | 2014
- 318
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Analysis of two-phase ceramic composites using micromechanical modelsAlveen, P. / McNamara, D. / Carolan, D. / Murphy, N. / Ivanković, A. et al. | 2014
- 325
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Numerical simulation of transient temperature and axial deformation during linear friction welding between TC11 and TC17 titanium alloysZhao, Pengkang / Fu, Li / Zhong, Dechao et al. | 2014
- 334
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An interaction potential for barium sulfide: A molecular dynamics studyRino, José Pedro et al. | 2014
- 343
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Parametrization of a classical force field for iron oxyhydroxide/water interfaces based on Density Functional Theory calculationsLarrucea, Julen / Lid, Steffen / Colombi Ciacchi, Lucio et al. | 2014
- 353
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Microstructure based modeling of β phase influence on mechanical response of cast AM series Mg alloysBarker, E.I. / Choi, K.S. / Sun, X. / Deda, E. / Allison, J. / Li, M. / Forsmark, J. / Zindel, J. / Godlewski, L. et al. | 2014
- 362
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Hydrogen-related phenomena due to decreases in lattice defect energies—Molecular dynamics simulations using the embedded atom method potential with pseudo-hydrogen effectsMatsumoto, Ryosuke / Seki, Shoichi / Taketomi, Shinya / Miyazaki, Noriyuki et al. | 2014
- 372
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The effects of dangling bond on the electronic and magnetic properties of armchair AlN/SiC heterostructure nanoribbonsSun, Ting-ting / Wang, Yong-xin / Chen, Zheng / Du, Xiu-juan et al. | 2014
- 377
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First principles modeling of the temperature dependent ternary phase diagram for the Cu–Pd–S systemHuhn, William Paul / Widom, Michael / Gao, Michael C. et al. | 2014
- 387
-
The formation energy and bonding characteristics of small helium–vacancy clusters on the low-index surface of α-Fe by first principles calculationsCai, Jun / Lu, Daogang et al. | 2014
- 395
-
First principles calculations of pentaheptite graphene and boronitrene derivativesMolepo, M.P. / Mapasha, R.E. / Obodo, K.O. / Chetty, N. et al. | 2014
- 401
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Bridging the length scales through nonlocal hierarchical multiscale modeling schemeRahman, R. / Foster, J.T. et al. | 2014
- 416
-
Site preference and magnetic orderings in the intermetallic boride series M1.5Rh5.5B3 (M=Cr, Mn, Fe, Co, Ni) from first principles DFT calculationsNdassa, Ibrahim M. / Fokwa, Boniface P.T. et al. | 2014
- 422
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An ab-initio investigation of the effect of graphene on the strength-electron density correlation in SiC grain boundariesHan, You Sung / Tomar, Vikas et al. | 2014
- 431
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Bounds on the range of density-functional-theory point-defect levels in semiconductors and insulatorsModine, N.A. / Wright, A.F. / Lee, S.R. et al. | 2014
- 439
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Electronic structures and lattice dynamics of ternary intermetallic compounds MAlSi (M=Ca, Sr, Ba) at high pressures: A first-principles studyZhang, Mei-Jie / Cui, Xue-Han / Gu, Guang-Rui / Wu, Bao-Jia / Tian, Lian-Hua et al. | 2014
- 444
-
Stiffness prediction of graphene nanoplatelet/epoxy nanocomposites by a combined molecular dynamics–micromechanics methodShokrieh, M.M. / Esmkhani, M. / Shokrieh, Z. / Zhao, Z. et al. | 2014
- 451
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Electronic and optical properties of MoS2–WS2 multi-layers: First principles studyAhuja, Ushma / Dashora, Alpa / Tiwari, Harpal / Kothari, Dushyant C. / Venugopalan, K. et al. | 2014
- 457
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Atomistic simulation of soldering iron filled carbon nanotubesMunizaga, Vicente / García, Griselda / Bringa, Eduardo / Weissmann, Mariana / Ramírez, Ricardo / Kiwi, Miguel et al. | 2014
- 464
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Predicting magnetostriction of MFe3N (M=Fe, Mn, Ir, Os, Pd, Rh) from ab initio calculationsZhang, Yun / Wang, Zhe / Cao, Juexian et al. | 2014
- 468
-
Heterogeneous elastic behavior of HCP titanium polycrystalline aggregates simulated by cellular automaton and finite elementPourian, Meysam H. / Pilvin, Philippe / Bridier, Florent / Bocher, Philippe et al. | 2014
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IFC| 2014