Refereed Journal Publications

1. Al-Hassanieh, K. A.; Dobrovitski, V. V.; Dagotto, E.; Harmon, B. N., “Numerical Modeling of the Central Spin Problem Using the Spin-Coherent-State P Representation,” Phys. Rev. Lett. 97 (3) 37204 (2006).
2. **Al-Hassanieh, K. A.; Feiguin, A. E.; Riera, J. A.; Busser, C. A.; Dagotto, E., “Adaptive Time-Dependent Density-Matrix Renormalization-Group Technique for Calculating the Conductance of Strongly Correlated Nanostructures,” Phys. Rev. B 73 (19) 195304 (2006).
3. Al-Hassanieh, K. A.; C. A. Busser, G. B. Martins, and E. Dagotto, “Electron Transport Through a Molecular Conductor with Center-of-Mass Motion,” Phys. Rev. Lett. 95, 256807 (2005).
4. **Alvarez, G.; Aliaga, H.; Sen, C.; Dagotto, E., “Fragility of the A-type AF and CE Phases of Manganites: Insulator-to-Metal Transition Induced by Quenched Disorder,” Phys. Rev. B 73 (22) 224426 (2006).
5. **Alvarez, G.; Moreo, A.; Dagotto, E., “Complexity in high-temperature superconductors,” Low Temp. Phys. 32 (4-5) 290 (2006).
6. Alvarez, G.; M. Mayr, A. Moreo, and E. Dagotto, “Areas of Superconductivity and Giant Proximity Effects in Underdoped Cuprates,” Phys. Rev. B 71, 014514 (2005).
7. Alvarez, G.; C. Sen, N. Furukawa, Y. Motome, and E. Dagotto, “The Truncated Polynomial Expansion Monte Carlo Method for Fermion Systems Coupled to Classical Fields: A Model Independent Implementation,” Comput. Phys. Commun. 168, 32 (2005).
8. Armour, E. A. G.; J. M. Richard, and K. Varga, “Stability of Few-Charge Systems in Quantum Mechanics,” Physics Reports 413, 1 (2005).
9. Aryanpour, K.; J. Moreno, M. Jarrell, and R. S. Fishman, “Magnetism in Semiconductors: A dynamical Mean-Field Study of Ferromagnetism in Ga1-xMnxAs,” Phys. Rev. B 72, 045343 (2005).
10. Averill, F. W. and G. S. Painter, “Convergence properties of the Harris Density Functional and the Self-Consistent Atom Fragment Approximation,” Phys. Rev. B 73, 235125, 1-10 (2006).
11. Bacon, D.J., Osetsky, Yu. N. and Rong, Z., “Computer simulation of reactions between an edge dislocation and glissile self-interstitial clusters in iron,” Philos. Mag. 86 3921-3936 (2006).
12. Balicas, L.; S. Nakatsuji, D. Hall, T. Ohnishi, Z. Fisk, Y. Maeno, and D. J. Singh, “Severe Fermi Surface Reconstruction at a Metamagnetic Transition in Ca2-xSrxRuO4 (for 0.2 < x < 0.5),” Phys. Rev. Lett. 95, 196407 (2005).
13. Baumberger, F.; Ingle, N. J. C.; Meevasana, W.; Shen, K. M.; Lu, D. H.; Perry, R. S.; Mackenzie, A. P.; Hussain, Z.; Singh, D. J.; Shen, Z. X., “Fermi Surface and Quasiparticle Excitations of Sr2RhO4,” Phys. Rev. Lett. 96 (24) 24604 (2006).
14. *Becher, P. F., G. S. Painter, N. Shibata, R. L. Satet, M. J. Hoffmann and S. J. Pennycook, “Influenced of Additives on Anisotropic Grain Growth in Silicon Nitride Ceramics,” Mater. Sci. Eng. A, 422, 85-91 (2006) - Invited.
15. Becquart, C. S., A. Souidi, C. Domain, M. Hou, L. Malerba and R. E. Stoller, “Effect of Displacement Cascade Structure and Defect Mobility on the Growth of Point Defect Clusters Under Irradiation,” J. Nucl. Mater. 351 39-46. (2006)
16. Bilc, D. I.; Singh, D. J., “Frustration of Tilts and A-site Driven Ferroelectricity in KNbO3-LiNbO3 Alloys,” Phys. Rev. Lett. 96 (14) 147602 (2006).
17. (*) Brown, G., A. Janotti, M. Eisenbach, and G. M. Stocks, “Intrinsic volume scaling of thermoinduced magnetization in antiferromagnetic nanoparticles,” Phys. Rev. B 72, 140405 (2005).
18. **Cai, Y. Q.; Chow, P. C.; Restrepo, O. D.; Takano, Y.; Togano, K.; Kito, H.; Ishii, H.; Chen, C. C.; Liang, K. S.; Chen, C. T.; Tsuda, S.; Shin, S.; Kao, C. C.; Ku, W.; Eguiluz, A. G., “Low-Energy Charge-Density Excitations in MgB2: Striking Interplay Between Single-Particle and Collective Behavior for Large Momenta,” Phys. Rev. Lett. 92 (17) 176402 (2006).
19. Dagotto, E., “Complexity in Strongly Correlated Electronic Systems,” Science 309, 257 (2005).
20. Dagotto, E., “Open Questions in CMR Manganites, Relevance of Clustered States and Analogies with Other Compounds Including the Cuprates,” New J. Phys. 7, (67) (2005).
21. *Du, S. X.; Gao, H. J.; Seidel, C.; Tsetseris, L.; Ji, W.; Kopf, H.; Chi, L. F.; Fuchs, H.; Pennycook, S. J.; Pantelides, S. T., “Selective Nontemplated Adsorption of Organic Molecules on Nanofacets and the Role of Bonding Patterns,” Phys. Rev. Lett. 97 (15) 156105 (2006).
22. *Dwyer, C., A. Ziegler, N. Shibata, G. B. Winkelman, R. L. Satet, HM. J. Hoffmann, M. K. Cinibulk, P. F. Becher, G. S. Painter, N. D. Browning, D. J. H. Cockayne, P. O. Ritchie, and S. J. Pennycook, “Interfacial Structure in Silicon Nitride Sintered with Lanthanide Oxides,” J. Mater. Sci. 41[14], 4405-12 (2006).
23. * Eguiluz, A. G.; O. D. Restrepo, B. C. Larson, J. Z. Tischler, P. Zschack, and G. E. Jellison, “Electron-Hole Excitations in NiO: LSDA+U-Based Calculations vs. Inelastic X-Ray Scattering and Ellipsometry Measurements,” J. Phys. Chem. Solids 66, 2281 (2005).
24. Faulkner, J. S., S. Pella, A. Rusanu, Y. Puzyrev, Th. Leventouri, G. M. Stocks, B. Ujfalussy, C. Zeng, P. R. C. Kent, M. Varela, M. Eisenbach, G. M. Stocks, M. Torija, Jian Shen, and Hanno, H. Weitering, “Mean-field approximations for the electronic states in disordered alloys,” Phil. Mag. 86 2661 (2006).
25. *Feldman, J. L.; Dai, P. C.; Enck, T.; Sales, B. C.; Mandrus, D.; Singh, D. J., “Lattice Vibrations in La(Ce)Fe4Sb12 and CoSb3: Inelastic Neutron Scattering and Theory,” Phys. Rev. B 73 (1) 14306 (2006).
26. Fishman, R. S., “Magnetic Susceptibility and Order Parameter of the Spin-glass-like Phase of the Double-Exchange Model,” Phys. Rev. Lett. 97, 177204 (2006).
27. *Fishman, R. S.; Popescu, F.; Alvarez, G.; Maier, T.; Moreno, J., “Short-Range Ordered Phase of the Double-Exchange Model in Infinite Dimensions,” Phys. Rev. B 73 (14), 140405 (2006).
28. *Fishman, R. S.; Popescu, F.; Alvarez, G.; Moreno, J.; Maier, T.; Jarrell, M., “Magnetic Instabilities and Phase Diagram of the Double-Exchange Model in Infinite Dimensions,” New J. Phys. 8, 116 (2006).
29. Fishman R. S. and S. H. Liu, “Broken Local Symmetry and the Mode Splitting of Y Doped SmS in a Magnetic Field,” J. Appl. Phys. 97, 10A715 (2005).
30. Fishman, R. S.; J. Moreno, T. Maier, and M. Jarrell, “Thermodynamic Consistency of the Dynamical Mean-Field Theory of the Double-Exchange Model,” Phys. Rev. B 71, 180405 (2005).
31. Fu, C. L. and M. Krcmar, “First Principles Study of the Structural, Defect, and Mechanical Properties of B2 FeCo Alloys,” Physical Review B 74, 174108 (2006).
32. Ghita,M.; Fornari, D. J. Singh and S. V. Halilov, “Interplay Between A-Site and B-Site Driven Instabilities in Perovskites,” Phys. Rev. B 72, 054114 (2005).
    Gohda, Y. and S. T. Pantelides, “Charging of Molecules during Transport,” Nano Lett. 5, 1217 (2005).
33. **Guo, J. D.; Mo, Y.; Kaxiras, E.; Zhang, Z. Y.; Weitering, H. H., “Formation of Monatomic Fe Chains on Vicinal Cu(111) Surfaces: An Atomistic View,” Phys. Rev. B 73 (19) 193405 (2006).
34. *Guo, J. D.; J. R. Shi, and E. W. Plummer, “Low Temperature Disordered Phase of Alpha-Pb/Ge(111),” Phys. Rev. Lett. 94, 036105 (2005).
35. **Guo, Y.; Qu, Z. H.; Zhang, Z. Y., “Lyapunov Stability and Precise Control of the Frictional Dynamics of a One-Dimensional Particle Array,” Phys. Rev. B 73 (9) 94118 (2006).
36. Gupta, M.; R. P. Gupta, and D. J. Singh, “Origin of the Anomalous Absence of Hydride Formation by ZrPd2,” Phys. Rev. Lett. 95, 056403 (2005).
37. Gupta, M.; D. J. Singh, and R. Gupta, “Origin of the 20-Electron Structure of Mg3MnH7: Density Functional Calculations,” Phys. Rev. B 71, 092107 (2005).
38. *Gurtubay, I. G.; J. M. Pitarke, W. Ku, A. G. Eguiluz, B. C. Larson, J. Tischler, P. Zschack, and K. D. Finkelstein, “Electron-Hole and Plasmon Excitations in 3d Transition Metals: Ab Initio Calculations and Inelastic X-Ray Scattering Measurements,” Phys. Rev. B 72, 125117 (2005).
39. Halilov, S. V.; Singh, D. J.; Perlov, A. Y., “Spin Structure of Quantum Fluctuations in Sr2RuO4,” J. Magn. Magn. Mater. 300 (1) 89 (2006).
40. Halilov, S. V.; D. J. Singh, J. Minar, A. Y. Perlov, and H. Ebert, “Antiferromagnetic Spin Fluctuations and Proximity to a Quantum Critical Point in Sr2RuO4,” Phys. Rev. B 71, 100503 (2005).
41. *Hong W.; H. N. Lee, M. Yoon, H. M. Christen, D. H. Lowndes, Z. Suo, and Z. Zhang, “Persistent Step-Flow Growth of Strained Films on Vicinal Substrates,” Phys. Rev. Lett. 95, 095501 (2005).
42. *Isakov, S. V.; Wessel, S.; Melko, R. G.; Sengupta, K.; Kim, Y. B., “Hard-Core Bosons on the Kagome Lattice: Valence-Bond Solids and their Quantum Melting,” Phys. Rev. Lett. 97 (14) 147202 (2006).
43. *Jellison, G. E.; Paulauskas, I.; Boatner, L. A.; Singh, D. J., “Optical Functions of KTaO3 as Determined by Spectroscopic Ellipsometry and Comparison with Band Structure Calculations,” Phys. Rev. B 74 (15), 155130 (2006).
44. **Jia, Y.; Wu, B.; Weitering, H. H.; Zhang, Z. Y., “Quantum Size Effects in Pb Films from First Principles: The Role of the Substrate,” Phys. Rev. B 74 (3) 35433 (2006).
45. *Jia, Y.; W. Zhu, E. G. Wang, Y. Huo, and Z. Y. Zhang, “Initial Stages of Ti Growth on Diamond (100) Surfaces: From Single Adatom Diffusion to Quantum Wire Formation,” Phys. Rev. Lett. 94, 086101 (2005).
46. Johannes, M. D.; I. I. Mazin and D. J. Singh, “Optical Properties and Correlation Effects in NaxCoO2,” Phys. Rev. B 71, 205103 (2005).
47. Johannes, M. D.; I. I. Mazin, and D. J. Singh, “Three-Dimensional Magnetic Interactions in NaxCoO2: First Principles Calculations and Analysis of Exchange Mechanisms,” Phys. Rev. B 71, 214410 (2005).
48. Johannes, M. D. and D. J. Singh, “Crystal Structure and Electric Field Gradients of PbZrO3 from Density Functional Calculations,” Phys. Rev. B 71, 212101 (2005).
49. Kasinathan D.; Kyker, A. B.; Singh, D. J., “ Origin of Ferromagnetism in Cs2AgF4: The Importance of Ag-F Covalency,” Phys. Rev. B 73 (21) 214420 (2006).
50. * Kendziora, C. A.; I. A. Sergienko, R. Jin, J. He, V. Keppens, B. C. Sales, and D. Mandrus, “Goldstone Mode Phonon Dynamics in the Pyrochlore Cd2Re2O7,” Phys. Rev. Lett. 95, 125503 (2005).
51. *Klie, R. F.; J. P. Buban, M. Varela, A. Franceschetti, C. Jooss, Y. Zhu, N. D. Browning, S. T. Pantelides, and S. J. Pennycook, “Enhanced Current Transport at Grain Boundaries in High-Tc Superconductors,” Nature 435, 475 (2005).
52. *Krishnamurthy, V. V.; Robertson, J. L.; Fishman, R. S.; Lunsden, M. D.; Mitchell, J. F., “Anisotropic Spin Waves and Exchange Interactions in the A-type Antiferromagnetic State of Pr0.5Sr0.5MnO3,” Phys. Rev. B 73 (6) 060404 (2006).
53. *Krishnamurthy, V. V.; Singh, D. J.; Kawamura, N.; Suzuki, M.; Ishikawa, T., “Composition-Dependent Induced Spin and Orbital Magnetic Moments of Ir in Co-Ir Alloys from X-ray Magnetic Circular Dichroism,” Phys. Rev. B 74 (6) 64411 (2006).
54. Leng, Y.-S., P. S. Krstic, J. C. Wells, P. T. Cummings, and D. J. Dean, “Interaction Between Benzenedithiolate and Gold: Classical Force Field for Chemical Bonding,” J. Chem. Phys. 122, 244721 (2005).
55. **Liu, Z. H.; Feldman, L. C.; Tolk, N. H.; Zhang, Z. Y.; Cohen, P. I., “Desorption of H from Si(111) by Resonant Excitation of the Si-H Vibrational Stretch Mode,” Science 312 (5776) 1024 (2006).
56. *Lu, Z.-Y.; X.-G. Zhang, and S. T. Pantelides, “Spin-Dependent Resonant Tunneling through Quantum-Well States in Magnetic Metallic Thin Films,” Phys. Rev. Lett. 94, 207210 (2005).
57. Madsen, G. K. H.; Singh, D. J., “BoltzTraP. A Code for Calculating Band-Structure Dependent Quantities,” Comput. Phys. Commun. 175 (1) 67 (2006).
58. Majidi, M. A.; Moreno, J.; Jarrell, M.; Fishman, R. S.; Aryanpour, K., “Dynamics of Impurity and Valence Bands in Ga1-xMnxAs Within the Dynamical Mean-Field Approximation,” Phys. Rev. B 74 (11) 115205 (2006).
59. **Martins, G. B.; Busser, C. A.; Al-Hassanieh, K. A.; Anda, E. V.; Moreo, A.; Dagotto, E., “Transport Properties of Strongly Correlated Electrons in Quantum Dots Studied with a Simple Circuit Model,” Phys. Rev. Lett. 96 (6) 66802 (2006).
60. Martins, G. B.; C. A. Busser, K. A. Al-Hassanieh, A. Moreo, and E. Dagotto, “Prediction of Ferromagnetic Correlations in Coupled Double-Level Quantum Dots,” Phys. Rev. Lett. 94, 026804 (2005).
61. Matsukawa, Y., Osetsky, Yu. N., Stoller, R.E. and Zinkle, S.J., “Destruction processes of large stacking fault tetrahedra induced by direct interaction with gliding dislocations,” J. Nucl. Mater. 351 285-294 (2006).
62. **Mayr, M.; Alvarez, G.; Moreo, A.; Dagotto, E., “One-Particle Spectral Function and Local Density of States in a Phenomenological Mixed-Phase Model for High-Temperature Superconductors,” Phys. Rev. B 73 (1) 14509 (2006).
63. *Mayr, M.; G. Alvarez, C. Sen, and E. Dagotto, “Phase Fluctuations in Strongly Coupled d-Wave Superconductors,” Phys. Rev. Lett. 94, 217001 (2005).
64. **Meng, S.; Zhang, Z. Y.; Kaxiras, E., “Tuning Solid Surfaces from Hydrophobic to Superhydrophilic by Submonolayer Surface Modification,” Phys. Rev. Lett. 97 (3) 36107 (2006).
65. * Mo, Y.; K. Varga, E. Kaxiras, and Z. Y. Zhang, “Kinetic Pathway for the Formation of Fe Nanowires on Stepped Cu(111) Surfaces,” Phys. Rev. Lett. 94, 155503 (2005).
66. Moreno, J.; Fishman, R. S., “Transition Temperature of a Magnetic Semiconductor with Angular Momentum J,” Phys. Rev. Lett. 96, 237204 (2006).
67. **Moreo, A., “Complexity in Transition Metal Oxides,” J. Phys. Chem. Solids 67 (1-3) 32 (2006).
68. Osetsky, Yu. N., Matsukawa, Y., Stoller, R.E. and Zinkle, S.J., “On the features of dislocation-obstacle interaction in thin films: large-scale atomistic simulation.” Philos. Mag. Lett. 86 511-519 (2006).
69. Osetsky, Yu. N., Rodney, D. and Bacon, D.J., “Atomic-scale study of dislocation-stacking fault interactions. Part I: mechanisms.” Philos. Mag. 86 2295-2313 (2006).
70. * Ozer, M. M.; Y. Jia, Z. Y.Zhang, and H. H. Weitering, “Quantum Stability and Reentrant Bilayer-by-Bilayer Growth of Atomically Smooth Pb Films on Semiconductor Substrates,” Phys. Rev. B 72, 113409 (2005).
71. * Pan, M. H.; H. Liu, J. Z. Wang, J. F. Jia, Q. K. Xue, J. L. Li, S. Qin, U. M. Mirsaidov, X. R. Wang, J. T. Markert, Z. Y. Zhang, and C. K. Shih, “Quantum Growth of Magnetic Nanoplatlets of Co on Si with High Blocking Temperature,” Nano Letters 5, 87 (2005).
72. **Persson, B. N. J.; Zhao, K.; Zhang, Z. Y., “Chemical Contribution to Surface-Enhanced Raman Scattering,” Phys. Rev. Lett. 96 (20) 207401 (2006).
73. **Petit, L., G. M. Stocks, T. Egami, Z. Szotek, and W.M. Temmerman, “Ground-state valency and spin configuration of the Ni-ions in nickelates,” Phys. Rev. Lett. 97, 146405 (2006).
74. **Popescu, F.; Sen, C.; Dagotto, E., “Dynamical Mean-Field Study of the Ferromagnetic Transition Temperature of a Two-Band Model for Colossal Magnetoresistance Materials,” Phys. Rev. B 73 (18) 180404 (2006).
75. **Popescu, F.; Yildirim, Y.; Alvarez, G.; Moreo, A.; Dagotto, E., “Critical Temperatures of the Two-Band Model for Diluted Magnetic Semiconductors,” Phys. Rev. B 73 (7) 75206 (2006).
76. **Protopopescu V. and L. M. Hively, “Phase-space Dissimilarity Measures of Nonlinear Dynamics: Industrial and Biomedical Applications,” (invited review paper), Recent Research Developments in Physics, 6, 649 (2005).
77. *Rai, R. C.; Cao, J.; Musfeldt, J. L.; Singh, D. J.; Wei, X.; Jin, R.; Zhou, Z. X.; Sales, B. C.; Mandrus, D., “Magnetodielectric Effect in the S=1/2 Quasi-two-dimensional Antiferromagnet K2V3O8,” Phys . Rev. B 73 (7) 75112 (2006).
78. Rai, R.C.; Cao, J.; Brown, S.; Musfeldt, J.L.; Kasinathan, D.; Singh, D.J.; Lawes, G.; Rogado, N.; Cava, R.J.; and Wei, X., “Optical properties and magnetic-field-induced phase transitions in the ferroelectric state of Ni3V2O8: experiments and first-principles calculations,” Phys. Rev. B 74, 235101 (2006).
79. **Riera, J.; Moreo, A., “Inhomogeneous Charge Textures Stabilized by Electron-Phonon Interactions in the t-J Model,” Phys. Rev. B 73 (1) 14518 (2006).
80. *Sandvik, A. W.; Melko, R. G., “Ground-State Phases and Quantum Phase Transitions in a Two-Dimensional Spin-1/2 XY Model with Four-Spin Interactions,” Annals of Physics 321 (7) 1651 (2006).
81. (*) Schulthess, T.C., W. M. Temmerman, Z. Szotek, W. H. Butler, and G. M. Stocks, “Electronic Structure and Exchange Coupling of Mn Impurities in III-V Semiconductors,” Nature Materials 4, 838-844 (2005).
82. Seletskaia, T, Osetsky, Yu. N., Stoller, R.E. and Stocks, G.M., “Calculation of helium defect clustering properties in iron using a multi-scale approach,” J. Nucl. Mater. 351 109-118 (2006).
83. *Sen, C.; Alvarez, G.; Aliaga, H.; Dagotto, E., “Colossal Magnetoresistance Observed in Monte Carlo Simulations of the One- and Two-Orbital Models for Manganites,” Phys. Rev. B 73 (22) 224441 (2006).
84. **Sen, C.; Alvarez, G.; Motome, Y.; Furukawa, N.; Sergienko, I. A.; Schulthess, T. C.; Moreo, A.; Dagotto, E., “One- and Two-band Models for Colossal Magnetoresistive Manganites Studied Using the Truncated Polynomial Expansion Method,” Phys. Rev. B 73 (22) 224430 (2006).
85. **Sergienko, I. A.; Dagotto, E., “Role of the Dzyaloshinskii-Moriya Interaction in Multiferroic Perovskites,” Phys. Rev. B 73 (9) 94434 (2006).
86. *Shibata, N., G. S. Painter, P. F. Becher and S. J. Pennycook, “Atomic Ordering at an Amorphous /Crystal Interface,” Appl. Phys. Letters, 89 51908-1 to -3 (2006).
87. **Singh, D. J., “Electronic Structure and Bond Competition in the Polar Magnet PbVO3,” Phys. Rev. B 73 (9) 94102 (2006).
88. Singh, D. J.; Auluck, S., “Electronic Structure and Bulk Spin-Valve Behavior in Ca3Ru2O7,” Phys. Rev. Lett. 96 (9) 97203 (2006).
89. Singh, D. J.; Ghita, M.; Fornari, M.; Halilov, S. V., “Role of A-site and B-site Ions in Perovskite Ferroelectricity,” Ferroeectrics 338 (1489) 2006.
90. Singh, D. J.; Kasinathan, D., “Destruction of the Small Fermi Surfaces in NaxCoO2 by Disorder,” Phys. Rev. Lett. 97 (1) 16404 (2006).
91. *Singh, D. J.; Rai, R. C.; Musfeldt, J. L.; Auluck, S.; Singh, N.; Khalifah, P.; McClure, S.; Mandrus, D. G., “Optical Properties and Electronic Structure of Spinel ZnRh2O4,” Chem. Mater. 18 (11) 2696 (2006).
92. Singh, D. J., “Comment on Structural Stability and Electronic Structure for Li3AlH6,” Phys. Rev. B 71, 216101 (2005).
93. Souidi, A., Becquart, C.S., Domain, C., Terentyev, D., Malerba,L., Calder, A.F., Bacon, D.J., Stoller, R.E., Osetsky, Yu. N., Hou, M., “Dependence of radiation damage accumulation in iron on underlying models of displacement cascades and subsequent defect migration,” J. Nucl. Mater. 355 89–103 (2006).
94. Suewattana, M.; Singh, D. J., “Electronic Structure and Lattice Distortions in PbMg1/3Nb2/3O3 Studied with Density Functional Theory Using the Linearized Augmented Plane-Wave Method,” Phys. Rev. B 73 (22) 224105 (2006).
95. Tapasa, K., Bacon, D.J. and Osetsky, Yu. N., “Computer simulation of dislocation–solute interaction in dilute Fe–Cu alloys,” Modeling Simul. Mater. Sci. Eng. 14 1153–1166 (2006).
96. Troparevsky, M. C. and A. Franceschetti, “Radiative Recombination of Charged Excitons and Multiexcitons in CdSe Quantum Dots,” Appl. Phys. Lett. 87, 263115 (2005).
97. Tsetseris, L.; Pantelides, S. T., “Oxygen Migration, Agglomeration, and Trapping: Key Factors for the Morphology of the Si-SiO2 Interface,” Phys. Rev. Lett. 97 (11) 116101 (2006).
98. Tsetseris, L.; Pantelides, S. T., “Reactions of Excess Hydrogen at a Si(111) Surface with H Termination: First-Principles Calculations,” Phys. Rev. B 74 (11) 113301 (2006).
99. Tsetseris, L.; Wang, S. W.; Pantelides, S. T., “Thermal Donor Formation Processes in Silicon and the Catalytic Role of Hydrogen,” Appl. Phys. Lett. 88 (5) 51916 (2006).
100. Tsetseris, L. and S. T. Pantelides, “Atomic-Scale Mechanisms of Selective Adsorption and Dimerization of Pentacene on Si Surfaces,” Appl. Phys. Lett. 87, 233109 (2005).
101. Tsetseris, L.; X. J. Zhou, D. M. Fleetwood, R. D. Schrimpf, and S. T. Pantelides, “Physical Mechanisms of Negative-Bias Temperature Instability,” Appl. Phys. Lett. 86, 142103 (2005).
102. Tsetseris, L. and S. T. Pantelides, “Hydrogenation/Deuteration of the Si-SiO2 Interface: Atomic-Scale Mechanisms and Limitations,” Appl. Phys. Lett. 86, 112107 (2005).
103. Varga, K.; Pantelides, S. T., “Lagrange-Function Approach to Real-Space Order-N Electronic-Structure Calculations,” Phys. Status Solidi B 243 (5) 1110 (2006).
104. Wang, Y. L.; H. J. Gao, H. M. Guo, S. Wang, and S. T. Pantelides, “Bonding Configurations and Collective Patterns of Ge Atoms Adsorbed on Si(111)-(7 x 7),” Phys. Rev. Lett. 94, 106101 (2005).
105. * Wu, B.; J. Liu, and Q. Niu, “Geometric Phase for Adiabatic Evolutions of General Quantum states,” Phys. Rev. Lett. 94, 140402 (2005).
106. **Xavier, J. C.; Onishi, H.; Hotta, T.; Dagotto, E., “Spin, Charge, and Orbital Correlations in the One-Dimensional t(2g)-orbital Hubbard Model,” Phys. Rev. B 73 (1) 14405 (2006).
107. Yildirim, Y. and A. Moreo, “Effect of Adiabatic Phonons on Striped and Homogeneous Ground States,” Phys. Rev. B 72, 134516 (2005).
108. Yunoki, S.; E. Dagotto, and S. Sorella, “Role of Strong Correlation in the Recent Angle-Resolved Photoemission Spectroscopy Experiments on Cuprate Superconductors,” Phys. Rev. Lett. 94, 037001 (2005).
109. *Zeng, C., P. R. C. Kent, M. Varela, M. Eisenbach, G. M. Stocks, Maria Torija, and Jian Shen, “Epitaxial Stabilization of Ferromagnetism in the Nanophase of FeGe,” Phys. Rev. Lett. 96, 127201 (2006).
110. **Zhang, L. X.; Wang, E. G.; Xue, Q. K.; Zhang, S. B.; Zhang, Z. Y., “Generalized Electron Counting in Determination of Metal-Induced Reconstruction of Compound Semiconductor Surfaces,” Phys. Rev. Lett 97 (12) 126103 (2006).
111. *Zhang, X. G.; Lu, Z. Y.; Pantelides, S. T., “First-Principles Theory of Tunneling Currents in Metal-Oxide-Semiconductor Structures,” Appl. Phys. Lett. 89 (3) 32112 (2006).
112. Zhao, K.; Xu, H. X.; Gu, B. H.; Zhang, Z. Y., “One-Dimensional Arrays of Nanoshell Dimers for Single Molecule Spectroscopy via Surface-Enhanced Raman Scattering,” J. Chem. Phys. 125 (8) 81102 (2006).
113. Zhong, J. and G. M. Stocks, “Localization/Quasi-delocalization Transitions and Quasi-Mobility-Edges in Shell-Doped Nanowires,” Nano Letters 6, 128 (2006).
114. * Zhou, X. J.; J. Shi, T. Yoshida, T. Cuk, W. L. Yang, V. Brouet, J. Nakamura, N. Mannella, S. Komiya, Y. Ando, F. Zhou, W. X. Ti, J. W. Xiong, Z. X. Zhao, T. Sasagawa, T. Kakeshita, H. Eisaki, S. Uchida, A. Fujimori, Z. Zhang, E. W. Plummer, R. B. Laughlin, Z. Hussain, and Z.-X. Shen, “Multiple Bosonic Mode Coupling in the Electron Self-Energy of (La2-xSrx)CuO4,” Phys. Rev. Lett. 95, 117001 (2005).
     
     Indicates publication involving two or more DMSE FWPs *Indicates partial support of ORNL research by programs other than DMSE

Refereed Conference Proceedings:

1. Singh, D. J.; M. Ghita, S. V. Halilov, and M. Fornari, “The Role of Pb in Piezoelectrics and Possible Substitutions for it,” J. Phys. IV (France) 128, 47 (2005).
2. Voskoboinikov, R.E., Osetsky, Yu. N. and Bacon, D.J., “Identification and morphology of point defect clusters created in displacement cascades in ?-zirconium.” Nucl. Instr. Meth. Phys. Res. B 242 530-533 (2006).
3. Voskoboinikov, R.E., Osetsky, Yu. N. and Bacon, D.J., “Statistics of primary damage creation in high-energy displacement cascades in copper and zirconium.” Nucl. Instr. Meth. Phys. Res. B 242 68-70 (2006).
4. Wang, Y., G.M. Stocks, Aurelian Rusanu, D.M.C. Nicholson, Markus Eisenbach, and J.S. Faulkner, “Teraflop Computing for Nanoscience,” Proceedings of the 2006 International Conference on Computer Design & Conference on Computing in Nanotechnology, Editors H.R. Arabnia and M.M. Eshaghian-Wilner, CSREA Press, 2006.
5. Wang, Y., G.M. Stocks, Aurelian Rusanu, D.M.C. Nicholson, and Markus Eisenbach, “Quantum Mechanical Simulation of Nanocompiste Magnets on CRAY XT3,” Proceedings of CUG, Editor David J. Gigrich, 2006.
6. Wang, Y., G.M. Stocks, Aurelian Rusanu, D.M.C. Nicholson, Markus Eisenbach, and J.S. Faulkner, “Linear Scaling Ab-initio Method for Nanoscience,” HPCNano 2006 Workshop, Editor Jun Ni, Proceedings of SC06, IEEE Computer Society Press.

Books and Book Chapters:

1. *Mills, M. J., H. Inui, H. Clemens, and C. L. Fu, Eds. “Integrative and Interdisciplinary Aspects of Intermetallics,” MRS Symposium Proceedings 842, Materials Research Society, Warrendale, PA (2005).
2. * Painter G. S. and P. F. Becher (Invited) “ Microstructural Design of Ceramics: Theory and Experiment” to be published in Ceramics Science and Technology, Vol. I, edited by R. Riedel and I-Wei Chen, Wiley-VCH Verlag, Weinheim, Germany (in press).

Other publications:

1. Singh, D. J.; M. Ghita, M. Fornari, and S. V. Halilov, “Atomic Level Control of Perovskite Lattice Instabilities by Cation Substitution,” 12th US-Japan Seminar on Dielectric and Piezoelectric Ceramics, Annapolis, Maryland, November 6-9, 2005.