2011-CASTEP文章汇总.doc

CASTEP Scientific References - 2011 1. Xin-Zheng Li, Brent Walker, and Angelos Michaelides, Quantum nature of the hydrogen bond, PNAS 108 (2011) 63696373 ( abstract ) 2. A.V. Kolobov, M. Krbal, P. Fons, J. Tominaga and T. Uruga, Distortion-triggered loss of long-range order in solids with bonding energy hierarchy, Nature Chemistry 3 (2011) 311316 ( abstract ) 3. R. Bassiri et al., Probing the atomic structure of amorphous Ta2O5 coatings, Applied Physics Letters 98 (2011) 031904 ( abstract ) 4. D. Y. He et al., Humidity effects on (001) BaTiO3 single crystal surface water adsorption, Applied Physics Letters 98 (2011) 062905 ( abstract ) 5. Huiyang Gou et al., Energetic stability, structural transition, and thermodynamic properties of ZnSnO3, Applied Physics Letters 98 (2011) 091914 ( abstract ) 6. Dongqiu Zhao et al., The effect of electronegative difference on the electronic structure and visible light photocatalytic activity of N-doped anatase TiO2 by first-principles calculations, Applied Physics Letters 98 (2011) 162107 ( abstract ) 7. Shengjie Dong and Hui Zhao, First-principles studies on magnetic properties of rocksalt structure MC (M = Ca, Sr, and Ba) under pressure, Applied Physics Letters 98 (2011) 182501 ( abstract ) 8. Qi-Jun Liu and Zheng-Tang Liu, First-principles generalized gradient approximation + U study of cubic CuAl2O4, Applied Physics Letters 99 (2011) 091902 ( abstract ) 9. M. Marques et al., Crystal Structures of Dense Lithium: A Metal-Semiconductor-Metal Transition, Physical Review Letters 106 (2011) 095502 ( abstract ) 10. Jian Sun, Dennis D. Klug, Chris J. Pickard, and Richard J. Needs, Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure, Physical Review Letters 106 (2011) 145502 ( abstract ) 11. H. Hedgeland et al., Weak Intermolecular Interactions in an Ionically Bound Molecular Adsorbate: Cyclopentadienyl/Cu(111), Physical Review Letters 106 (2011) 186101 ( abstract ) 12. T. Matsuoka et al., Structural and Valence Changes of Europium Hydride Induced by Application of High-Pressure H2, Physical Review Letters 107 (2011) 025501 ( abstract ) 13. Christopher Zaum, Michael Rieger, Karsten Reuter, and Karina Morgenstern, Anomalous Scaling in Heteroepitaxial Island Dynamics on Ag(100), Physical Review Letters 107 (2011) 046101 ( abstract ) 14. D. Kreikemeyer-Lorenzo et al., Face-Dependent Bond Lengths in Molecular Chemisorption: The Formate Species on Cu(111) and Cu(110), Physical Review Letters 107 (2011) 046102 ( abstract ) 15. Vlado K. Lazarov et al., Dynamically Stabilized Growth of Polar Oxides: The Case of MgO(111), Physical Review Letters 107 (2011) 056101 ( abstract ) 16. Chris J. Pickard and R. J. Needs, Predicted Pressure-Induced s-Band Ferromagnetism in Alkali Metals, Physical Review Letters 107 (2011) 087201 ( abstract ) 17. Duck Young Kim, Ralph H. Scheicher, Chris J. Pickard, R. J. Needs, and R. Ahuja, Predicted Formation of Superconducting Platinum-Hydride Crystals under Pressure in the Presence of Molecular Hydrogen, Physical Review Letters 107 (2011) 117002 ( abstract ) 18. Mikhail Kibalchenko, Mike C. Payne, and Jonathan R. Yates, Magnetic Response of Single-Walled Carbon Nanotubes Induced by an External Magnetic Field, ACS Nano 5 (2011) 537545 ( abstract ) 19. Linze Li et al., Functionalized Graphene for High-Performance Two-Dimensional Spintronics Devices, ACS Nano 5 (2011) 26012610 ( abstract ) 20. Minjie Wang, Lingjie Du, Xinglong Wu, Shijie Xiong, and Paul K. Chu, Charged Diphenylalanine Nanotubes and Controlled Hierarchical Self-Assembly, ACS Nano 5 (2011) 44484454 ( abstract ) 21. Duminda K. Samarakoon, Zhifan Chen, Chantel Nicolas, Xiao-Qian Wang, Structural and Electronic Properties of Fluorographene, Small 7 (2011) 965969 ( abstract ) 22. Minjie Wang, Shijie Xiong, Xinglong Wu, Paul K. Chu, Effects of Water Molecules on Photoluminescence from Hierarchical Peptide Nanotubes and Water Probing Capability, Small 7 (2011) 28012807 ( abstract ) 23. Ziqian Wang et al., Thermal Transport in Suspended and Supported Few-Layer Graphene, Nano Letters 11 (2011) 113118 ( abstract ) 24. Duminda K. Samarakoon and Xiao-Qian Wang, Twist-boat conformation in graphene oxides, Nanoscale 3 (2011) 192195 ( abstract ) 25. M. H. N. Assadi, Y. B. Zhang, P. Photongkam, and S. Li, Intrinsic ambient ferromagnetism in ZnO:Co induced by Eu codoping, Journal of Applied Physics 109 (2011) 013909 ( abstract ) 26. B. Xiao, J. Feng, C. T. Zhou, Y. H. Jiang, and R. Zhou, Mechanical properties and chemical bonding characteristics of Cr7C3 type multicomponent carbides, Journal of Applied Physics 109 (2011) 023507 ( abstract ) 27. Luo Xiaoguang, Li Luyan, Wang Weihua, and Tian Yongjun, Superhard B2C2N2 compounds from first-principles calculations, Journal of Applied Physics 109 (2011) 023516 ( abstract ) 28. J. W. Chai et al., Effects of nitrogen incorporation on the electronic structure of rutile-TiO2, Journal of Applied Physics 109 (2011) 023707 ( abstract ) 29. Z. J. Chen and D. B. Tian, First-principles calculations of electronic, optical, and thermodynamic properties of SrSi2, Journal of Applied Physics 109 (2011) 033506 ( abstract ) 30. Bao Liu et al., Electronic structure of TiS2 and its electric transport properties under high pressure, Journal of Applied Physics 109 (2011) 053717 ( abstract ) 31. Guodong Liu et al., Visible-light-driven photocatalysts: (La/Bi + N)-codoped NaNbO3 by first principles, Journal of Applied Physics 109 (2011) 063103 ( abstract ) 32. Hironori Yoshioka, Naoya Morioka, Jun Suda, and Tsunenobu Kimoto, Bandgap shift by quantum confinement effect in Si-nanowires derived from threshold-voltage shift of fabricated metal-oxide-semiconductor field effect transistors and theoretical calculations, Journal of Applied Physics 109 (2011) 064312 ( abstract ) 33. V. K. Lazarov, P. J. Hasnip, Z. Cai, K. Yoshida, and K. S. Ziemer, Growth and interface phase stability of barium hexaferrite films on SiC(0001), Journal of Applied Physics 109 (2011) 07E520 ( abstract ) 34. L. L. Wang, J. S. Lian, and Q. Jiang, Effect of carbon concentration on shear modulus of (W1/2Al1/2)CZ, Journal of Applied Physics 109 (2011) 073519 ( abstract ) 35. Z. S. Lin, Influences of twist boundaries on optical effects: Ab initio studies of the deep ultraviolet nonlinear optical crystal KBe2BO3F2, Journal of Applied Physics 109 (2011) 073721 ( abstract ) 36. Lang Sun, Guangshe Li, Xiangfeng Guan, Liping Li, and Liming Wu, Magnetism of Zn0.75Cr0.25S with ordered doping configurations predicted by generalized gradient approximation plus Hubbard U, Journal of Applied Physics 109 (2011) 083925 ( abstract ) 37. L. Lin and J. Robertson, Atomic mechanism of electric dipole formed at high-K: SiO2 interface, Journal of Applied Physics 109 (2011) 094502 ( abstract ) 38. Y. G. Wang, Y. P. Zeng, B. H. Qu, and Q. L. Zhang, Enhancement of current carrying capacity of the strained ZnSe nanowire, Journal of Applied Physics 109 (2011) 104311 ( abstract ) 39. Xinyu Zhang et al., Structural, elastic, and thermal properties of Laves phase ZrV2 under pressure, Journal of Applied Physics 109 (2011) 113523 ( abstract ) 40. G. Impellizzeri et al., Fluorine effect on As diffusion in Ge, Journal of Applied Physics 109 (2011) 113527 ( abstract ) 41. Yanlu Li et al., Computational insight into the effect of monovalent cations on the electronic, optical, and lattice dynamic properties of XInSe22 (X=Cu, Ag, Li), Journal of Applied Physics 109 (2011) 113535 ( abstract ) 42. Lifang Xu et al., Prediction of a superconductive superhard material: Diamond-like BC7, Journal of Applied Physics 110 (2011) 013501 ( abstract ) 43. Mingjun Pang, Yongzhong Zhan, Haizhou Wang, Wenping Jiang, and Yong Du, Ab initio investigation of structural, electronic, mechanical, and thermodynamic properties of AlSc2 intermetallic compound under pressure, Journal of Applied Physics 110 (2011) 033533 ( abstract ) 44. T. Han, F. Y. Meng, S. Zhang, X. M. Cheng, and J. I. Oh, Band gap and electronic properties of wurtzite-structure ZnO co-doped with IIA and IIIA, Journal of Applied Physics 110 (2011) 063724 ( abstract ) 45. N. Li et al., Effect of carbon/hydrogen species incorporation on electronic structure of anatase-TiO2, Journal of Applied Physics 110 (2011) 073513 ( abstract ) 46. A. Borgschulte et al., Experimental evidence of librational vibrations determining the stability of calcium borohydride, Physical Review B 83 (2011) 024102 ( abstract ) 47. Itai Panas, Particle-hole symmetry breaking in the pseudogap state of Pb0.55Bi1.5Sr1.6La0.4CuO6+: A quantum chemical perspective, Physical Review B 83 (2011) 024508 ( abstract ) 48. Payam Kaghazchi and Timo Jacob, Structure of rhenium surfaces in an oxygen environment, Physical Review B 83 (2011) 035417 ( abstract ) 49. Kideok D. Kwon et al., Magnetic ordering in tetragonal FeS: Evidence for strong itinerant spin fluctuations, Physical Review B 83 (2011) 064402 ( abstract ) 50. J. Robertson and S. J. Clark, Limits to doping in oxides, Physical Review B 83 (2011) 075205 ( abstract ) 51. Raquel Lizarraga, Erik Holmstrom, Stephen C. Parker, and Corinne Arrouvel, Structural characterization of amorphous alumina and its polymorphs from first-principles XPS and NMR calculations, Physical Review B 83 (2011) 094201 ( abstract ) 52. D. S. D. Gunn and Stephen J. Jenkins , Adsorbate modification of the structural, electronic, and magnetic properties of ferromagnetic fcc 110 surfaces, Physical Review B 83 (2011) 115403 ( abstract ) 53. R. Westerstrom et al., Oxidation and reduction of Pd(100) and aerosol-deposited Pd nanoparticles, Physical Review B 83 (2011) 115440 ( abstract ) 54. Xiang-Rong Chen, Zhao-Yi Zeng, Zhong-Li Liu, Ling-Cang Cai, and Fu-Qian Jing, Elastic anisotropy of -Fe under conditions at the Earths inner core, Physical Review B 83 (2011) 132102 ( abstract ) 55. Maciej Krzystyniak and Felix Fernandez-Alonso, Ab initio nuclear momentum distributions in lithium hydride: Assessing nonadiabatic effects, Physical Review B 83 (2011) 134305 ( abstract ) 56. N. Yedukondalu et al., Electronic structure, optical properties, and bonding in alkaline-earth halofluoride scintillators: BaClF, BaBrF, and BaIF, Physical Review B 83 (2011) 165117 ( abstract ) 57. Philippe C. Aeberhard, Keith Refson, Peter P. Edwards, and William I. F. David, High-pressure crystal structure prediction of calcium borohydride using density functional theory, Physical Review B 83 (2011) 174102 ( abstract ) 58. P. L. de Andres, A. Guijarro, J. A. Verges, Crystal structure and electronic states of tripotassium picene, Physical Review B 83 (2011) 245113 ( abstract ) 59. K. Takemura and H. Fujihisa, Na-Au intermetallic compounds formed under high pressure at room temperature, Physical Review B 83 (2011) 014117 ( abstract ) 60. Jing Feng et al., Calculation of the thermal conductivity of L2SrAl2O7 (L= La, Nd, Sm, Eu, Gd, Dy), Physical Review B 84 (2011) 024302 ( abstract ) 61. Roland Gillen and John Robertson, Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO2 by screened exchange, Physical Review B 84 (2011) 035125 ( abstract ) 62. Fabiano Corsetti and Arash A. Mostofi, System-size convergence of point defect properties: The case of the silicon vacancy, Physical Review B 84 (2011) 035209 ( abstract ) 63. Henrik Gronbeck and Vladimir P. Zhdanov, Effect of lattice strain on hydrogen diffusion in Pd: A density functional theory study, Physical Review B 84 (2011) 052301 ( abstract ) 64. V. G. Hadjiev, Bing Lv, and C. W. Chu, Electronic band structure of SrCu4As2 and KCu4As2: Metals with diversely doped CuAs layers, Physical Review B 84 (2011) 073105 ( abstract ) 65. Jinlei Yao et al., Thermoelectric properties of p-type CuInSe2 chalcopyrites enhanced by introduction of manganese, Physical Review B 84 (2011) 075203 ( abstract ) 66. R. Michael Sheetz et al., Visible-light absorption and large band-gap bowing of GaN1-xSbx from first principles, Physical Review B 84 (2011) 075304 ( abstract ) 67. M. K. Bradley, D. P. Woodruff, and J. Robinson, Surface stress changes in the Ir(001)/H system: Density functional theory study, Physical Review B 84 (2011) 075438 ( abstract ) 68. Joydeep Pal, Geoffrey Tse, Vesel Haxha, Max A. Migliorato, Stanko Tomic, Second-order piezoelectricity in wurtzite III-N semiconductors, Physical Review B 84 (2011) 085211 ( abstract ) 69. A. Castedo, J. Sanchez, J. Fullea, M. C. Andrade, and P. L. de Andres, Ab initio study of the cubic-to-hexagonal phase transition promoted by interstitial hydrogen in iron, Physical Review B 84 (2011) 094101 ( abstract ) 70. Yongqing Cai, Chun Zhang, and Yuan Ping Feng, Dielectric properties and lattice dynamics of a-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddeleyite-type TiO2, Physical Review B 84 (2011) 094107 ( abstract ) 71. M. Krbal et al., Local atomic order of crystalline Ge8Sb2Te11 across the ferroelectric to paraelectric transition: The role of vacancies and static disorder, Physical Review B 84 (2011) 104106 ( abstract ) 72. J. Knudsen et al., Carbonate formation on p(4x4)-O/Ag(111), Physical Review B 84 (2011) 115430 ( abstract ) 73. Ashkan Salamat et al., Dense close-packed phase of tin above 157 GPa observed experimentally via angle-dispersive x-ray diffraction, Physical Review B 84 (2011) 140104 ( abstract ) 74. P. L. de Andres, A. Guijarro, and J. A. Verges, Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene, Physical Review B 84 (2011) 144501 ( abstract ) 75. Johan M. Carlsson, Luca M. Ghiringhelli, and Annalisa Fasolino, Theory and hierarchical calculations of the structure and energetics of 0001 tilt grain boundaries in graphene, Physical Review B 84 (2011) 165423 ( abstract ) 76. Feng Peng, Dong Chen, Hongzhi Fu, Xiangdong Yang, Elastic and thermal properties of osmium under pressure, Philosophical Magazine Letters 91 (2011) 4555 ( abstract ) 77. Luke A. ODell, Robert W. Schurko, Kristopher J. Harris, Jochen Autschbach, and Christopher I. Ratcliffe, Interaction Tensors and Local Dynamics in Common Structural Motifs of Nitrogen: A Solid-State 14N NMR and DFT Study, Journal of the American Chemical Society 133 (2011) 527546 ( abstract ) 78. Chuan-Fu Sun, Chun-Li Hu, Xiang Xu, Bing-Ping Yang, and Jiang-Gao Mao, Explorations of New Second-Order Nonlinear Optical Materials in the Potassium Vanadyl Iodate System, Journal of the American Chemical Society 133 (2011) 55615572 ( abstract ) 79. Jakub S. Jirkovsky, Michael Busch, Elisabet Ahlberg, Itai Panas and Petr Krtil, Switching on the Electrocatalytic Ethene Epoxidation on Nanocrystalline RuO2, Journal of the American Chemical Society 133 (2011) 58825892 ( abstract ) 80. Shuxin Ouyang and Jinhua Ye, -AgAl1-xGaxO2 Solid-Solution Photocatalysts: Continuous Modulation of Electronic Structure toward High-Performance Visible-Light Photoactivity, Journal of the American Chemical Society 133 (2011) 77577763 ( abstract ) 81. Peter M. Ryan, Lucile C. Teague, David E. Meehan, and John J. Boland, Stereoselective Cycloaddition of 1,3-Cyclohexadiene on Si(100): A Simple Algorithm for Product Identification Based on Secondary Orbital Interactions, Journal of the American Chemical Society 133 (2011) 1428714292 ( abstract ) 82. Frederic Blanc, Derek S. Middlemiss, Zhehong Gan, and Clare P. Grey, Defects in Doped LaGaO3 Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics, Journal of the American Chemical Society 133 (2011) 1766217672 ( abstract ) 83. M. A. Moreno, O. Galvez, B. Mate, V. J. Herrero, and R. Escribano, Formate Ion: Structure and Spectroscopic Properties, J. Phys. Chem. A 115 (2011) 7075 ( abstract ) 84. M. A. Moreno, O. Galvez, B. Mate, V. J. Herrero, and R. Escribano, Formate Ion: Structure and Spectroscopic Properties, J. Phys. Chem. A 115 (2011) 7075 ( abstract ) 85. Dong-Bo Cao, Yong-Wang Li, Jianguo Wang, and Haijun Jiao, Mechanism of -Al2O3 Support in CO2 Reforming of CH4 - A Density Functional Theory Study, J. Phys. Chem. A 115 (2011) 225233 ( abstract ) 86. A. Giannasi et al., Temperature Behavior of the AlH3 Polymorph by in Situ Investigation Using High Resolution Raman Scattering, J. Phys. Chem. A 115 (2011) 691699 ( abstract ) 87. Luke A. ODell and Christopher I. Ratcliffe, Crystal Structure Based Design of Signal Enhancement Schemes for Solid-State NMR of Insensitive Half-Integer Quadrupolar Nuclei J. Phys. Chem. A 115 (2011) 747752 ( abstract ) 88. Dawn L. Geatches, H. Christopher Greenwell, and Stewart J. Clark, Ab Initio Transition State Searching in Complex Systems: Fatty Acid Decarboxylation in Minerals, J. Phys. Chem. A 115 (2011) 26582667 ( abstract ) 89. P. Vajeeston, P. Ravindran, and H. Fjellvag, Phonon, IR, and Raman Spectra, NMR Parameters, and Elastic Constant Calculations for AlH3 Polymorphs, J. Phys. Chem. A 115 (2011) 1070810719 ( abstract ) 90. Fang Wang, Hongchen Du, Jianying Zhang, and Xuedong Gong, Computational Studies on the Crystal Structure, Thermodynamic Properties, Detonation Performance, and Pyrolysis Mechanism of 2,4,6,8-Tetranitro-1,3,5,7-tetraazacubane as a Novel High Energy Density Material, J. Phys. Chem. A 115 (2011) 1178811795 ( abstract ) 91. Kai Wang et al., Structural Properties and Halogen Bonds of Cyanuric Chloride under High Pressure, J. Phys. Chem. B 115 (2011) 46394644 ( abstract ) 92. Y. Y. Cui,