The novel electronic and magnetic properties in 5d transition metal oxides system (Englisch)
- Neue Suche nach: Du, Yongping
- Neue Suche nach: Du, Yongping
- Neue Suche nach: Wan, Xiangang
In:
Computational materials science
;
112
; 416-427
;
2016
-
ISSN:
- Aufsatz (Zeitschrift) / Print
-
Titel:The novel electronic and magnetic properties in 5d transition metal oxides system
-
Beteiligte:Du, Yongping ( Autor:in ) / Wan, Xiangang
-
Erschienen in:Computational materials science ; 112 ; 416-427
-
Verlag:
- Neue Suche nach: Elsevier
-
Erscheinungsort:Amsterdam [u.a.]
-
Erscheinungsdatum:2016
-
ISSN:
-
ZDBID:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Print
-
Sprache:Englisch
- Neue Suche nach: 51.00 / 50.03
- Weitere Informationen zu Basisklassifikation
-
Schlagwörter:
-
Klassifikation:
-
Datenquelle:
Inhaltsverzeichnis – Band 112
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 1
-
Properties of armchair ZnTe nanotubes: A density functional studyDas, Monoj / Gupta, Bikash C. et al. | 2015
- 8
-
Stability and electronic structure of MgAl2O4(111) surfaces: A first-principles studyLi, Xiao / Hui, Qun / Shao, Dong-Yuan / Chen, Jing-Jing / Li, Chun-Mei / Cheng, Nan-Pu et al. | 2015
- 18
-
Solute–grain boundary interaction and segregation formation in Al: First principles calculations and molecular dynamics modelingKarkina, L.E. / Karkin, I.N. / Kuznetsov, A.R. / Razumov, I.K. / Korzhavyi, P.A. / Gornostyrev, Yu.N. et al. | 2015
- 27
-
The typical manners of dynamic crack propagation along the metal/ceramics interfaces: A molecular dynamics studyZhou, Yanguang / Yang, Weiwei / Hu, Ming / Yang, Zhenyu et al. | 2015
- 34
-
First-principles investigation of the magnetic structures and pressure-induced magnetic phase transition in magnetocaloric MnRhAsZhang, Yuemei / Miller, Gordon J. et al. | 2015
- 39
-
Structural, electronic and optical properties of Zn0.5Cr0.5S from first-principlesYin, Zhu-Hua / Zhang, Jian-Min / Xu, Ke-Wei et al. | 2015
- 44
-
Validation of a novel higher-order multi-phase-field model for grain-growth simulations using anisotropic grain-boundary propertiesMiyoshi, Eisuke / Takaki, Tomohiro et al. | 2015
- 52
-
A first principles study of cohesive, elastic and electronic properties of binary Fe–Zr intermetallicsAli, Kawsar / Arya, A. / Ghosh, P.S. / Dey, G.K. et al. | 2015
- 67
-
In-silico design of a new energetic material—1-Amino-5-nitrotetrazole with high energy and densityZhou, S.Y. / Yin, S.W. / Lai, W.P. / Liu, Y.Z. / Wang, Y. et al. | 2015
- 75
-
Gupta potentials for five HCP rare earth metalsLi, Xiaojie / Fu, Jie / Qin, Ying / Hao, Shengzhi / Zhao, Jijun et al. | 2015
- 80
-
The non-equilibrium crystallization of Cu3Au with cooling rate near criticalityChen, Gang / Wang, ChuanJie / Zhang, Peng et al. | 2015
- 87
-
Strained phonon–phonon scattering in carbon nanotubesChu, Yanbiao / Gautreau, Pierre / Ragab, Tarek / Basaran, Cemal et al. | 2015
- 92
-
Magnetic and structural properties of single 3d transition metals adsorbed on corannulene: A density functional theory studyAfshar, Mahdi / Shokri, Asiye / Darabi, Adeleh et al. | 2015
- 96
-
Diffusion properties of Fe–C systems studied by using kinetic activation–relaxation techniqueRestrepo, Oscar A. / Mousseau, Normand / El-Mellouhi, Fedwa / Bouhali, Othmane / Trochet, Mickaël / Becquart, Charlotte S. et al. | 2015
- 107
-
Minimum thermal conductivity in periodically twinned SrTiO3Li, Weixuan / Chen, Xiang / Zheng, Zexi / Chen, Youping et al. | 2015
- 113
-
Effect of strain on the optical properties of LaNiO3: A first-principle studyMisra, D. / Kundu, T.K. et al. | 2015
- 120
-
Molecular dynamics study on atomic elastic stiffness at mode I crack tip in Si: Precursor instability in their eigenvalue before crack propagationYashiro, K. et al. | 2015
- 128
-
A nucleation algorithm for the coupled conserved–nonconserved phase field modelJokisaari, A.M. / Permann, C. / Thornton, K. et al. | 2015
- 139
-
Computational modeling of structure formation during dielectrophoresis in particulate compositesGutiérrez, M.A. / Khanbareh, H. / van der Zwaag, S. et al. | 2015
- 147
-
A simple faceting model for the interfacial and cleavage energies of grain boundaries in the complete boundary plane orientation spaceBanadaki, Arash Dehghan / Patala, Srikanth et al. | 2015
- 161
-
Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulationXu, Guangji / Wang, Hao et al. | 2015
- 170
-
Ab initio calculations of the atomic and electronic structures of crystalline PEO3:LiCF3SO3 electrolytesXue, Sha / Liu, Yingdi / Dang, Hongli / Li, Yaping / Teeters, Dale / Crunkleton, Daniel W. / Wang, Sanwu et al. | 2015
- 175
-
Molecular dynamics simulation of nanoindentation of nanocrystalline Al/Ni multilayersChamani, M. / Farrahi, G.H. / Movahhedy, M.R. et al. | 2015
- 185
-
The compensational boundary method to calculate the projected contact area of nanoindentation in atomistic simulationsXu, Zhenhai / Zhao, Yihui / Yuan, Lin / Qin, Yi / Chen, Mingjun / Shan, Debin et al. | 2015
- 193
-
A large-scale simulation method on complex ternary Li–Mn–O compounds for Li-ion battery cathode materialsKong, Fantai / Zhang, Hengji / Longo, Roberto C. / Lee, Byeongchan / Yeon, Dong-Hee / Yoon, Jaegu / Park, Jin-Hwan / Doo, Seok-Gwang / Cho, Kyeongjae et al. | 2015
- 205
-
Simulation of compression behavior and strain-rate effect for aluminum foam sandwich panelsDou, Renjun / Qiu, Sawei / Ju, Yan / Hu, Yuebo et al. | 2015
- 210
-
The electronic and the magnetic properties of Mn doped wurtzite CdS: First-principles calculationsNabi, Azeem et al. | 2015
- 219
-
Atomistic modeling of the effect of calcium on the yield surface of nanopolycrystalline magnesium-based alloysReddy, Raghuram / Groh, Sébastien et al. | 2015
- 230
-
An efficient MultiGrid solver for the 3D simulation of composite materialsGu, Hanfeng / Réthore, Julien / Baietto, Marie-Christine / Sainsot, Philippe / Lecomte-Grosbras, Pauline / Venner, Cornelis H. / Lubrecht, Antonius A. et al. | 2015
- 238
-
Density function theoretical and experimental study of NH3 +NOx adsorptions on MnOx/TiO2 surfaceZhang, Liangjing / Cui, Suping / Guo, Hongxia / Ma, Xiaoyu / Lu, Wei et al. | 2015
- 245
-
Phase field modelling of microstructural evolution during the quenching and partitioning treatment in low-alloy steelsMecozzi, M.G. / Eiken, J. / Santofimia, M.J. / Sietsma, J. et al. | 2015
- 257
-
Electron tunneling in Fe/KNbO3/Fe multiferroic tunnel junctionsZhang, Hu / Dai, Jian-Qing / Song, Yu-Min et al. | 2015
- 263
-
The effects of uniaxial and biaxial strain on the electronic structure of germaniumSakata, Kaoruho / Magyari-Köpe, Blanka / Gupta, Suyog / Nishi, Yoshio / Blom, Anders / Deák, Peter et al. | 2015
- 269
-
Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistryKuzubov, Alexander A. / Avramov, Pavel V. / Nikolaeva, Kristina M. / Mikhaleva, Natalya S. / Kovaleva, Evgenia A. / Kuklin, Artem V. / Fedorov, Alexander S. et al. | 2015
- 276
-
Impact of segregated interstitials on structures and energies of tilt grain boundaries in MoNovoselov, I.I. / Yanilkin, A.V. et al. | 2015
- 282
-
Wave propagation in fluid-conveying viscoelastic carbon nanotubes based on nonlocal strain gradient theoryLi, Li / Hu, Yujin et al. | 2015
- 289
-
Initiation, evolution, and saturation of coupled grain boundary motion in nanocrystalline materialsWang, Peng / Yang, Xinhua / Peng, Di et al. | 2015
- 297
-
Electric field and strain tunable electronic structures in monolayer Black PhosphorusCao, Tengfei / Li, Xibo / Liu, Limin / Zhao, Jijun et al. | 2015
- 304
-
Three-dimensional mesoscopic modeling of equiaxed dendritic solidification of a binary alloySouhar, Youssef / De Felice, Valerio F. / Beckermann, Christoph / Combeau, Hervé / Založnik, Miha et al. | 2015
- 318
-
Ab initio investigations of the phase stability in group IVB and VB transition metal carbidesYu, Xiao-Xiang / Weinberger, Christopher R. / Thompson, Gregory B. et al. | 2015
- 327
-
The interaction of H2 with multidecker C6− nBnH6Sc (n =0–6) complexesTang, Fei / Jia, Jianfeng / Wu, Hai-Shun et al. | 2015
- 333
-
Nonequilibrium free-energy calculation of solids using LAMMPSFreitas, Rodrigo / Asta, Mark / de Koning, Maurice et al. | 2015
- 342
-
A first-principles study of the mechanical properties of AlN with Raman verificationDai, Yiquan / Wang, Weihui / Gui, Chengqun / Wen, Xiaodong / Peng, Qing / Liu, Sheng et al. | 2015
- 347
-
Effect of ternary additions to structural properties of NiTi alloysSingh, Navdeep / Talapatra, Anjana / Junkaew, Anchalee / Duong, Thien / Gibbons, Sean / Li, Shengyen / Thawabi, Hassan / Olivos, Emmi / Arróyave, Raymundo et al. | 2015
- 356
-
Characterizing nanotube–polymer interaction using molecular dynamics simulationRafiee, Roham / Mahdavi, Mohammad et al. | 2015
- 364
-
Material synthesis and design from first principle calculations and machine learningTakahashi, Keisuke / Tanaka, Yuzuru et al. | 2015
- 368
-
TE Design Lab: A virtual laboratory for thermoelectric material designGorai, Prashun / Gao, Duanfeng / Ortiz, Brenden / Miller, Sam / Barnett, Scott A. / Mason, Thomas / Lv, Qin / Stevanović, Vladan / Toberer, Eric S. et al. | 2015
- 377
-
Band structure modulation in MoS2 multilayers and heterostructures through electric field and strainLanzillo, Nicholas A. / O’Regan, Terrance P. / Nayak, Saroj K. et al. | 2015
- 383
-
Molecular dynamics studies on the correlation of undercoolability and thermophysical properties of liquid Ni–Al alloysXia, Y. / Li, C.H. / Luan, Y.W. / Han, X.J. / Li, J.G. et al. | 2015
- 395
-
Extension of the NRL tight-binding method to include f orbitals and applications in Th, Ac, La and YbDurgavich, Joel / Sayed, Shereef / Papaconstantopoulos, Dimitrios et al. | 2015
- 405
-
PrefaceGong, Xin-Gao / Wang, En-Ge et al. | 2015
- 406
-
CALYPSO structure prediction method and its wide applicationWang, Hui / Wang, Yanchao / Lv, Jian / Li, Quan / Zhang, Lijun / Ma, Yanming et al. | 2015
- 416
-
The novel electronic and magnetic properties in 5d transition metal oxides systemDu, Yongping / Wan, Xiangang et al. | 2015
- 428
-
First-principles investigations on the Berry phase effect in spin–orbit coupling materialsFeng, Wanxiang / Liu, Cheng-Cheng / Liu, Gui-Bin / Zhou, Jin-Jian / Yao, Yugui et al. | 2015
- 448
-
Microscopic mechanism of spin-order induced improper ferroelectric polarizationWang, P.S. / Lu, X.Z. / Gong, X.G. / Xiang, H.J. et al. | 2015
- 459
-
Orbital physics in transition-metal oxides from first-principlesWu, Hua et al. | 2015
- 467
-
Theoretical studies of all-electric spintronics utilizing multiferroic and magnetoelectric materialsTong, Wen-Yi / Fang, Yue-Wen / Cai, Jia / Gong, Shi-Jing / Duan, Chun-Gang et al. | 2015
- 478
-
Recent progresses in real-time local-basis implementation of time dependent density functional theory for electron–nucleus dynamicsMa, Wei / Zhang, Jin / Yan, Lei / Jiao, Yang / Gao, Yi / Meng, Sheng et al. | 2015
- 487
-
Modeling and simulation of helium behavior in tungsten: A first-principles investigationZhou, Hong-Bo / Li, Yu-Hao / Lu, Guang-Hong et al. | 2015
- 492
-
Recent advances in computational studies of organometallic sheets: Magnetism, adsorption and catalysisZhu, Guizhi / Sun, Qiang et al. | 2015
- 503
-
Large-scale ab initio simulations based on systematically improvable atomic basisLi, Pengfei / Liu, Xiaohui / Chen, Mohan / Lin, Peize / Ren, Xinguo / Lin, Lin / Yang, Chao / He, Lixin et al. | 2015
- 518
-
First-principles study of two-dimensional van der Waals heterojunctionsHu, Wei / Yang, Jinlong et al. | 2015
- 527
-
Tailoring physical properties of graphene: Effects of hydrogenation, oxidation, and grain boundaries by atomistic simulationsLiu, Lizhao / Zhang, Junfeng / Gao, Haili / Wang, Lu / Jiang, Xue / Zhao, Jijun et al. | 2015
- IFC
-
IFC| 2015