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1、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 studi

2、es 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 （ a

3、bstract ） 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 wit

4、h 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 Chan

5、ges 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）

6、 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 M

7、gO（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

8、. 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 In

9、duced 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 D

10、iphenylalanine 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 Xion

11、g, 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 （

12、 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 （

13、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

14、, 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

15、 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 1

16、09 （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 confinem

17、ent 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 i

18、nterface 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.

19、 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 order

20、ed 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 （ abstrac

21、t ） 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

22、 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 dyn

23、amic 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, W

24、enping 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 e

25、lectronic 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

26、. 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 perspect

27、ive, 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 fluctuat

28、ions, 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

29、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