Publications

PUBLICATIONS, THESES AND PATENTS

  1. A. Antonelli, S. Ismail-Beigi, E. Kaxiras, and K. C. Pandey, “Free energy of concerted-exchange mechanism for self-diffusion in silicon”, Physical Review B 53, 1310 (1996).
  2. S. Ismail-Beigi and T. A. Arias, “Edge-driven transition in surface structure of nanoscale silicon”, Physical Review B 57, 11923 (1998).
  3. G. Csányi, S. Ismail-Beigi, and T. A. Arias, “Paramagnetic Structure of the Soliton of the 30o Partial Dislocation in Silicon”, Physical Review Letters 80, 3984 (1998).
  4. S. Ismail-Beigi and T. A. Arias, “Locality of the Density Matrix in Metals, Semiconductors and Insulators”, Physical Review Letters 82, 2127 (1999).
  5. S. Ismail-Beigi and T. A. Arias, “Ab Initio Study of Screw Dislocations in Mo and Ta: A new picture of plasticity in bcc transition metals”, Physical Review Letters 84, 1499 (2000).
  6. S. Ismail-Beigi and T. A. Arias, “New Algebraic Formulation of Density Functional Calculation”, Computer Physics Communications 128, 1-45 (June 2000).
    • Invited paper for special issue of Computer Physics Communications on “Parallel Computing in Chemical Physics”.
  7. S. Ismail-Beigi, P. Marrone, M. Reagan, T. A. Arias, and J. Tester, “Ab Initio approach to continuum calculations of solvation energies in water”, (part of Ph.D. thesis, 2000). http://arxiv.org/abs/cond-mat/0007514
  8. G. Csányi, T. D. Engeness, S. Ismail-Beigi, and T. A. Arias, “New Physics of the 30o Partial Dislocation in Silicon”, Journal of Physics: Condensed Matter 12, 10029 (2000).
  9. S. Ismail-Beigi, E. K. Chang, S. G. Louie,“Coupling of Nonlocal Potentials to Electromagnetic Fields”, Physical Review Letters 87, 087402 (2001).
  10. D. E. Segall, S. Ismail-Beigi, and T. A. Arias, “Elasticity of nanometer-sized objects”, Physical Review B 65, 214109 (2002).
  11. W. Luo, S. Ismail-Beigi, M. L. Cohen, and S. G. Louie, “Quasiparticle band structure of ZnS and ZnSe”, Physical Reviews B 66, 195215 (2002).
  12. D. S. Segall, S. Ismail-Beigi, A. Strachan, W. A. Goddard III, and T. A., Arias, “Ab Initio and Finite Temperature Molecular Dynamics Studies of Lattice Resistance in Tantalum”, Physical Reviews B 68, 014104 (2003).
  13. S. Ismail-Beigi and S. G. Louie, “Excited-state Forces within the Ab Initio Bethe-Salpeter Formalism”, Physical Reviews Letters 90, 076401 (2003).
  14. C. D. Spataru, S. Ismail-Beigi, L. X. Benedict, and S. G. Louie, “Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes”, Physical Reviews Letters 92, 077402 (2004).
  15. C. D. Spataru, S. Ismail-Beigi, L. X. Benedict, and S. G. Louie, “Quasiparticle energies, excitonic effects, and optical absorption of small-diameter single-walled carbon nanotubes”, invited contribution to Applied Physics A 78, 1129 (2004).
  16. M. L. Tiago, S. Ismail-Beigi, and S. G. Louie, “Effect of semicore orbitals on the electronic band gaps of Si, Ge, and GaAs within the GW approximation”, Physical Review B 69, 125212 (2004).
  17. M. L. Tiago, S. Ismail-Beigi, and S. G. Louie, “Photoisomerization of azobenzene from first-principles constrained density-functional calculations”, Journal of Chemical Physics 122, 094311 (2005).
  18. S. Ismail-Beigi and S. G. Louie, “Self-trapped Excitons in Silicon Dioxide: Mechanisms and Properties”, Physical Review Letters 95, 156401 (2005).
  19. C. D. Spataru, S. Ismail-Beigi, R. B. Capaz, and S. G. Louie, “Theory and Ab Initio Calculation of Radiative Lifetime of Excitons in Semiconducting Carbon Nanotubes”, Physical Review Letters 95, 247402 (2005).
  20. E. B. Barros, R. B. Capaz, A. Jorio, G. G. Samsonidze, A. G. Souza Filho, S. Ismail-Beigi, C. D. Spataru, S. G. Louie, G. Dresselhaus, and M. S. Dresselhaus , “Selection rules for one- and two-photon absorption by excitons in carbon nanotubes”, Physical Review B 73, 241406 (2006).
  21. R. B. Capaz, C. D. Spataru, S. Ismail-Beigi, and S. G. Louie, “Diameter and chirality dependence of exciton properties in carbon nanotubes”, Physical Review B 74, 121401 (2006).
  22. S. Ismail-Beigi, “Truncation of periodic image interactions for confined systems”, Physical Review B 73, 233103 (2006).
  23. H. Tang and S. Ismail-Beigi, “Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets”, Physical Review Letters 99, 115501 (2007).
  24. R. B. Capaz, C. D. Spataru, S. Ismail-Beigi, and S. G. Louie, “Excitons in carbon nanotubes: Diameter and chirality trends”, Physica Status Solidi (b) 11, 4016 (2007).
  25. A. Sitt, L. Kronik, S. Ismail-Beigi, and J. R. Chelikowsky, “Excited-state forces within time-dependent density-functional theory: A frequency-domain approach” Physical Review A 76, 054501 (2007).
  26. S. Ismail-Beigi, “Electronic excitations in single-walled gallium nitride nanotubes from first principles: dark excitons and unconventional diameter dependences”, Physical Review B 77, 035306 (2008).
  27. J. W. Reiner, K. F. Garrity, F. J. Walker, S. Ismail-Beigi, and C. H. Ahn, “Role of Strontium in Oxide Epitaxy on Silicon (001)”, Physical Review Letters 101, 105503 (2008).
  28. Y. Segal, J. W. Reiner, A. M. Kolpak, Z. Zhang, S. Ismail-Beigi, C. H. Ahn, and F. J. Walker, “Atomic Structure of the Epitaxial BaO/Si(001) Interface”, Physical Review Letters 102, 116101 (2009).
  29. H. Chen, A. M. Kolpak, and S. Ismail-Beigi, “Fundamental asymmetry in interfacial electronic reconstruction between insulating oxides: An ab initio study”, Physical Review B 79, 161402(R) (2009).
  30. K. Garrity and S. Ismail-Beigi, “Phase diagram of Sr on Si(001): A first-principles study”, Physical Review B 80, 085306 (2009).
  31. H. Tang and S. Ismail-Beigi, “Self-doping in boron sheets from first principles: A route to structural design of metal boride nanostructures”, Physical Review B 80, 134113 (2009).
  32. J. W. Reiner, Y. Segal, K. F. Garrity, H. Hong, S. Ismail-Beigi, C. H. Ahn and F. J. Walker, “Diffraction studies of submonolayer Sr structures on the Si (001) surface”, Journal of Vacuum Science and Technology 27, 2015 (2009).
  33. K. F. Garrity, M.-R. Padmore, Y. Segal, J. W. Reiner, F. J. Walker, C. H. Ahn and S. Ismail-Beigi, “Phase transition of Sr on Si (001): First principles prediction and experiment”, Surface Science 604, 857 (2010).
  34. A. Lubow, S. Ismail-Beigi, and T. P. Ma, “Comparison of Drive Currents in Metal-Oxide-Semiconductor Field-Effect Transistors Made of Si, Ge, GaAs, InGaAs and InAs Channels”, Applied Physics Letters 96, 122105 (2010).
  35. S. Ismail-Beigi, “Correlation energy functional within the GW-RPA: Exact forms, approximate forms, and challenges”, Physical Review B 81, 195126 (2010).
  36. J. H. Ngai, Y. Segal, D. Su, Y. Zhu, F. J. Walker, S. Ismail-Beigi, K. Le Hur, and C. H. Ahn, “Electric field tuned crossover from classical to weakly localized quantum transport in electron doped SrTiO3”, Physical Review B Rapid Communications 81, 241307(R) (2010).

     Entire Special Issue of Advanced Materials is devoted to Yale’s CRISP NSF-MRSEC center (Advanced Materials Volume 22 Issue 26-27, July 2010). Relevant articles are the following three.

  37. H. Chen, A. M. Kolpak, and S. Ismail-Beigi, “Electronic and Magnetic Properties of SrTiO3/LaAlO3 Interfaces from First Principles”, Advanced Materials 22 2881-2899 (2010).
  38. J. W. Reiner, A. M. Kolpak, Y. Segal, K. F. Garrity, S. Ismail-Beigi, C. H. Ahn, and F. J. Walker, “Crystalline Oxides on Silicon”, Advanced Materials 22 2919-2938 (2010).
  39. K. Garrity, A. M. Kolpak, S. Ismail-Beigi, and E. I. Altman, “Chemistry of Ferroelectric Surfaces”, Advanced Materials 22, 2969-2973 (2010).
  40. H. Chen, A. M. Kolpak, S. Ismail-Beigi, “First-principles study of electronic reconstructions of LaAlO3/SrTiO3 heterointerfaces and their variants”, Physical Review B 82, 085430 (2010).
  41. H. Tang and S. Ismail-Beigi, “First-principles study of boron sheets and nanotubes”, Physical Review B 82, 115412 (2010).
  42. A. M. Kolpak, F. J. Walker, J. W. Reiner, Y. Segal, D. Su, M. S. Sawicki, C. C. Broadbridge, Z. Zhang, Y. Zhu, C. H. Ahn, and S. Ismail-Beigi, “Interface-Induced Polarization and Inhibition of Ferroelectricity in Epitaxial SrTiO3/Si”, Physical Review Letters 105, 217601 (2010).
  43. A. M. Kolpak and S. Ismail-Beigi, “Thermodynamic stability and growth kinetics of epitaxial SrTiO3 on silicon”, Physical Review B 83, 165318 (2011).
  44. Y. Segal, K. F. Garrity, C. A. F. Vaz, J. D. Hoffman, F. J. Walker, S. Ismail-Beigi, and C. H. Ahn, “Dynamical Evanescnet Phonon Coupling Across the La1-xSrxMnO3/SrTiO3 Interface”, Physical Review Letters 107, 105501 (2011).
  45. S. Zhang, C. I. Pelligra, G. Keskar, J. Jiang, P. W. Majewski, A. D. Taylor, S. Ismail-Beigi, L. D. Pfefferle and C. O. Osuji, “Directed Self-Assembly of Hybrid Oxide/Polymer Core-Shell Nanowires with Transport Optimized Morphology for Photovoltaics”, Advanced Materials online (2011) and in print 24, 82 (2012)
  46. B. Lukanov, K. Garrity, S. Ismail-Beigi and E. I. Altman, “Deciphering the atomic structure of a complex Sr/Ge(100) phase via scanning tunneling microscopy and first-principles calculations”, Physical Review B 85, 195316 (2012).
  47. A. M. Kolpak and S. Ismail-Beigi, “Interface structure and film polarization in epitaxial SrTiO3/Si(001)”, Physical Review B 85, 195318 (2012).
  48. Kevin F. Garrity, Alexie M. Kolpak and Sohrab Ismail-Beigi, “Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights”, invited review article for Journal of Materials Science 47 7417 (2012). DOI: 10.1007/s10853-012-6425-z.
  49. H. Chen and S. Ismail-Beigi, “Ferroelectric control of magnetization in La1-xSrxMnO3 manganites: A first-principles study”, Physical Review B 86, 024433 (2012).
  50. Hanghui Chen, Divine P. Kumah, Ankit S. Disa, Frederick J. Walker, Charles H. Ahn and Sohrab Ismail-Beigi, “Modifying the Electronic Orbitals of Nickelate Heterostructures via Structural Distortions”, Physical Review Letters 110, 186402 (2013).
  51. Kevin Garrity, Arvin Kakekhani, Alexie Kolpak and Sohrab Ismail-Beigi, “Ferroelectric surface chemistry: First-principles study of the PbTiO3 surface”, Physical Review B 88, 045401 (2013).
  52. Seyla Azoz, Jie Jiang, Gayatri Keskar, Charles McEnally, Alp Alkas, Fang Ren, Nebojsa Marinkovic, Gary L. Haller, Sohrab Ismail-Beigi and Lisa D. Pfefferle, “Mechanism for strong binding of CdSe quantum dots to multiwall carbon nanotubes for solar energy harvesting”, Nanoscale 5, 6893 (2013).
  53. Divine P. Kumah, Ankit S. Disa, Joseph H. Ngai, Hanghui Chen, Andrei Malashevich, James W. Reiner, Sohrab Ismail-Beigi, Frederick J. Walker, Charles H. Ahn, “Tuning the Structure of Nickelates to Achieve Two-Dimensional Electron Conduction”, Advanced Materials 26, 1935 (2014).
  54. Xiaokai Li, Louise M. Guard, Jie Jiang, Kelsey Sakimoto, Jing-Shun Huang, Jianguo Wu, Jinyang Li, Lianqing Yu, Ravi Pokhrel, Gary W. Brudvig, Sohrab Ismail-Beigi, Nilay Hazari, and André D. Taylor, “Controlled Doping of Carbon Nanotubes with Metallocenes for Application in Hybrid Carbon Nanotube/Si Solar Cells”, Nano Letters 14, 3388 (2014).
  55. Boris R. Lukanov, Kevin F. Garrity, Sohrab Ismail-Beigi, and Eric I. Altman, “Formation and atomic structure of ordered Sr-induced nanostrips on Ge(100)”, Physical Review B 89, 155319 (2014).
  56. Hanghui Chen, Qiao Qiao, Matthew S. J. Marshall, Alexandru B. Georgescu, Ahmet Gulec, Patrick Phillips, Robert F. Klie, Frederick J. Walker, Charles H. Ahn and Sohrab Ismail-Beigi, “Reversible Modulation of Orbital Occupations via an Interface-Induced Polar State in Metallic Manganites”, Nano Letters 14, 4965 (2014).
  57. D. P. Kumah, A. Malashevich, A. S. Disa, D. A. Arena, F. J. Walker, S. Ismail-Beigi, and C. H. Ahn, “Effect of Surface Termination on the Electronic Properties of LaNiO3 Films”, Physical Review Applied 2 (2014).
  58. A. Malashevich, E. I. Altman, and S. Ismail-Beigi, “Imaging the buried MgO / Ag interface: Formation mechanism of the STM contrast”, Physical Review B 90 (2014).
  59. Matthew S. J. Marshall, Andrei Malashevich, Ankit S. Disa, Myung-Geun Han, Hanghui Chen, Yimei Zhu, Sohrab Ismail-Beigi, Frederick J. Walker, and Charles H. Ahn, “Conduction at a Ferroelectric Interface”, Physical Review Applied 2, 051001 (2014).
  60. A. S. Disa, D. P. Kumah, A. Malashevich, H. Chen, D. A. Arena, E. D. Specht, S. Ismail-Beigi, F. J. Walker, and C. H. Ahn, “Orbital Engineering in Symmetry-Breaking Polar Heterostructures”, Physical Review Letters 114, 026801 (2015).
  61. C. A. F. Vaz, F. J. Walker, C. H. Ahn and S. Ismail-Beigi, “Intrinsic interfacial phenomena in manganite heterostructures”, Journal of Physics: Condensed Matter 27, 123001 (2015). DOI 10.1088/0953-8984/27/12/123001.
  62. K. Zou, Sohrab Ismail-Beigi, Kim Kisslinger, Xuan Shen, Dong Su, F. J. Walker and C. H. Ahn, “LaTiO3/KTaO3 interfaces: A new two-dimensional electron gas system”, APL Materials 3, 036104 (2015). DOI 10.1063/1.4914310.
  63. Thomas A. Mellan, Furio Cora, Ricardo Grau-Crespo and Sohrab Ismail-Beigi, “Importance of anisotropic Coulomb interaction in LaMnO3”, Physical Review B 92, 085151 (2015). DOI 10.1103/PhysRevB.92.085151 Preprint from on arxiv at arxiv.org/abs/1503.08871.
  64. Ankit S. Disa, F. J. Walker, Sohrab Ismail-Beigi and Charles H. Ahn, “Orbital polarization in LaNiO3-based heterostructures”, APL Materials 3, 062303 (2015). DOI 10.1063/1.4921456. This is open-access and available to read on the website.
  65. Sohrab Ismail-Beigi, Frederick J. Walker, Sang-Wook Cheong, Karin M. Rabe and Charles H. Ahn, “Alkaline earth stannates: The next silicon?”, APL Materials 3, 062510 (2015). DOI 10.1063/1.4921338. This is open-access and available to read on the website.
  66. Arvin Kakekhani and Sohrab Ismail-Beigi, “Ferroelectric-Based Catalysis: Switchable Surface Chemistry”, ACS Catalysis 5, 4537-4545 (2015). DOI 10.1021/acscatal.5b00507. The PDF available as per ACS AuthorChoice open-access.
  67. Andrei Malashevich and Sohrab Ismail-Beigi, “First-principles study of oxygen-deficient LaNiO3 structures”, Physical Review B 92, 144102 (2015). DOI 10.1103/PhysRevB.92.144102
  68. Alexandru B. Georgescu and Sohrab Ismail-Beigi, “Generalized slave-particle method for extended Hubbard models”, Physical Review B 92, 235117 (2015). DOI 10.1103/PhysRevB.92.235117. Slightly older preprint version is freely available on arxiv:1506.03515.
  69. Arvin Kakekhani, Sohrab Ismail-Beigi and Eric I. Altman, “Ferroelectrics: A pathway to switchable surface chemistry and catalysis”, Surface Science 650, 302 (2016). DOI 10.1016/j.susc.2015.10.055
  70. Arvin Kakekhani and Sohrab Ismail-Beigi, “Ferroelectric oxide surface chemistry: water splitting via pyroelectricity”, Journal of Materials Chemistry A, 4, 5235 (2016). DOI 10.1039/C6TA00513F
  71. Luis A. Agapito, Sohrab Ismail-Beigi, Stefano Curtarolo, Marco Fornari, and Marco Buongiorno Nardelli, “Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets”, Physical Review B 93, 035104 (2016). DOI 10.1103/PhysRevB.93.035104
  72. Divine P. Kumah, Mehmet Dogan, Joseph H. Ngai, Diana Qiu, Zhan Zhang, Dong Su, Eliot Specht, Sohrab Ismail-Beigi, Charles H. Ahn and Frederick J. Walker, “Engineered Unique Elastic Modes at a BaTiO3/(2x1)Ge(001) Interface”, Physical Review Letters 116, 106101 (2016). DOI 10.1103/PhysRevLett.116.106101
  73. Ke Zou, Subhasish Mandal, Stephen D. Albright, Rui Peng, Yulia Pu, Divine P. Kumah, Claudia Lau, Georg Simon, Omur E. Dagdeviren, Xi He, Ivan Bozovic, Udo D. Schwarz, Eric I. Altman, Dlonglai Feng, Frederick J. Walker, Sohrab Ismail-Beigi, and Charles H. Ahn, “Role of double TiO2 layers at the interface of FeSe/SrTiO3 superconductors”, Physical Review B 93, 180506 (2016). DOI 10.1103/PhysRevB.93.180506
  74. Arvin Kakekhani and Sohrab Ismail-Beigi, “Polarization-driven catalysis via ferroelectric oxide surfaces”, Physical Chemistry Chemical Physics online (2016). DOI 10.1039/C6CP03170F
  75. Hui Tang and Sohrab Ismail-Beigi, “Charge transfer and negative curvature energy in magnesium boride nanotubes”, Physical Review B 94, 035425 (2016). DOI 10.1103/PhysRevB.94.035425
  76. N. Jain, E. Bohm, E. Mikida, S. Mandal, M. Kim, P. Jindal, Q. Li, S. Ismail-Beigi, G. J. Martyna, and L. V. Kale, “OpenAtom: Scalable Ab-Initio Molecular Dynamics with Diverse Capabilities”, in High Performance Computing, J. M. Kunkel, P. Balaji, and J. Dongarra, Eds. Springer International Publishing pp. 139-158 (2016). DOI: 10.1007/978-3-319-41321-1 8
  77. G. Fabbris, D. Meyers, J. Okamoto, J. Pelliciari, A. S. Disa, Y. Huang, Z.-Y. Chen, W. B. Wu, C. T. Chen, S. Ismail-Beigi, C. H. Ahn, F. J. Walker, D. J. Huang, T. Schmitt, and M. P. M. Dean, “Orbital Engineering in Nickelate Heterostructures Driven by Anisotropic Oxygen Hybridization rather than Orbital Energy Levels,” Physical Review Letters 117, no. 14, p. 147401 (2016). DOI: 10.1103/PhysRevLett.117.147401
  78. A. Malashevich, S. Ismail-Beigi, and E. I. Altman, “Directing the Structure of Two-Dimensional Silica and Silicates,” Journal of Physical Chemistry C 120, no. 47, pp. 26770-26781 (2016). DOI: 10.1021/acs.jpcc.6b07008
  79. Omur E. Dagdeviren, Chao Zhou, Ke Zou, Georg H. Simon, Stephen D. Albright, Subhasish Mandal, Mayra D. Morales-Acosta, Xiaodong Zhu, Sohrab Ismail-Beigi, Frederick J. Walker, Charles H. Ahn, Udo D. Schwarz and Eric I. Altman “Length Scale and Dimensionality of Defects in Epitaxial SnTe Topological Crystalline Insulator Films”, Advanced Materials Interfaces, vol. 4, issue 2, 1601011 (2017). DOI 10.1002/admi.201601011
  80. Patrick J. Phillips, Xue Rui, Alexandru B. Georgescu, Ankit S. Disa, Paolo Longo, Eiji Okunishi, Fred Walker, Charles H. Ahn, Sohrab Ismail-Beigi, and Robert F. Klie, “Experimental verification of orbital engineering at the atomic scale: charge transfer and symmetry breaking in nickelate heterostructures”, Physical Review B, vol. 95, 205131 (2017). DOI 10.1103/PhysRevB.95.205131. Arxiv version https://arxiv.org/abs/1612.05610
  81. Sohrab Ismail-Beigi, “Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory”, Journal of Physics: Condensed Matter vol. 29, 385501 (2017). DOI 10.1088/1361-648X/aa7803 Arxiv version http://arxiv.org/abs/1406.0772
  82. Ankit S. Disa, Alexandru B. Georgescu, James L. Hart, Divine P. Kumah, Padraic Shafer, Elke Arenholz, Daio A. Arena, Sohrab Ismail-Beigi, Mitra L. Taheri, Frederick J Walker, and Charles H. Ahn, “Control of hidden ground-state order in NdNiO3 superlattices”, Physical Review Materials vol. 1, 024410 (2017). DOI 10.1103/PhysRevMaterials.1.024410
    • Selected as an Editor’s Suggestion in Physical Review Materials
  83. Mehmet Dogan and Sohrab Ismail-Beigi, “Ab initio study of the BaTiO3/Ge interface”, Physical Review B vol. 96, 075301 (2017).  DOI 10.1103/PhysRevB.96.075301
    • Selected as an Editor’s Suggestion in Physical Review B.
 

Conference proceedings and book chapters

Theses

  • Kevin F. Garrity, “Ab Initio Studies of Surfaces and Interfaces”, Ph.D. thesis in Physics, Yale University, May 2011. PDF
  • Hui Tang, “First Principles Investigations of Boron Nanostructures”, Ph.D. thesis in Applied Physics, Yale University, May 2011. PDF
  • Hanghui Chen, “A First Principles Study on Oxide Interfaces”, Ph.D. thesis in Physics, Yale University, May 2012. PDF
  • Arvin Kakekhani, “Using Ferroelectrics to Tackle Fundamental Challenges in Catalysis”, Ph.D. thesis in Physics, Yale University, May 2016. PDF

Patents

  • A. M. Kolpak, F. J. Walker, J. W. Reiner, C. H. Ahn, and S. Ismail-Beigi, “Ferroelectric Devices including a Layer having Two or More Stable Configurations”, US Patent App. No.: PCT/US2010/002642 (2010).