Philip B. Allen


Philip B. Allen Department of Physics and Astronomy Stony Brook University Stony Brook, NY 11794-3800 office: Physics B-146 tel: (631) 632-8179 fax: (631) 632-4977 email: philip.allen@stonybrook.edu		VLab workshop, July 2005 Renata Wentzcovitch, organizer, and P. B. Allen, attendee

Biography:

From 1954 to 1960 I attended Roxbury Latin School, in West Roxbury, outside Boston. After undergraduate study at Amherst College (BA 1964) and graduate study at the University of California, Berkeley (PhD 1969 supervised by Marvin L. Cohen), I spent two years at Bell Laboratories in Murray Hill, NJ. Since 1971 I have worked in the Physics and Astronomy Department of SUNY, Stony Brook. Sabbaticals and leaves have been spent at the Cavendish Lab, University of California, Berkeley, the Max-Planck Institut (Stuttgart) (under sponsorship of the Alexander von Humboldt Foundation),the Naval Research Lab, Brookhaven National Lab, Los Alamos National Lab, IRRMA (at the EPFL Lausanne) and the Dept. of Condensed Matter Physics, University of Geneva, and most recently (2002-2003) at Columbia University, with funding from the Guggenheim Foundation. I frequently spend a day at Brookhaven National Lab, to work with friends in various departments. Recently, my research has switched a little from mainstream solid state physics into two hot areas: nanoscience and earth & planetary materials physics. To initiate the nanoscience part, from Sept. 22-25, 2002, my friends and I organized a workshop, "Electron-Phonon Effects in Nanosystems" (EPENS'02) in Montauk NY. The meeting accidentally coincided with my 60th birthday. To initiate the earth & planetary materials part, I joined the VLab consortium, organized by my former post-doc, Renata Wentzcovitch (see above). Current research is strongly influenced by both the BNL/Stony Brook working group SWaSSiT (Solar Water Splitting Simulation Team), and by my colleague Marivi Fernandez-Serra. We work on many chemical physics problems related to solar water splitting.


Present Members of my Group: Jian Liu Jean-Paul Nery Group Photos Former Members of my Group: Postdocs, Students Family My wife, Ellen, is adjunct associate professor of English at Suffolk Community College. We have four children. Family Photos	P. B. Allen (center) with (left to right) former student Jaroslav Fabian, former secretary Audra Weiser, former student and former faculty colleague Jainendra Jain, and former student Tim Beaulac. Photo by Vasili Perebeinos, at the alumni reunion June 16-18, 2000.

Research interests: see also my pages on Computational Earth Mineral Physics, Computational Nanoscience. Also see the page for SWaSSiT (Solar water splitting simulation team).

My specialty is condensed matter theory. My research interests have included high temperature superconductors, transport properties of all forms of solids, polarons, metal/insulator transitions, and properties of glasses. Now I work mainly on various aspects of nanoscience: nanowires, structural, electronic, and vibrational issues, including vibronic effects in electron behavior, and electrical dipole formation (spontaneous or structurally intrinsic). I also work on the physics of the earth's lower mantle, the physical properties of the high pressure and high temperature rock phases. For example, my students are thinking about heat conduction both by phonons and by photons, and whether the "high-spin" to "low-spin" transition of the Fe impurities affects heat transport. See my Favorite Publications for more details.

Illustrations of Recent Work:

Sodium Fluoride was chosen as the simplest material for study of electrical polarity in nanocrystals.
Click here for some illustrations of work on vibrations in amorphous silicon, or vibrations of a Lennard-Jones glass.
Click here or here for some illustrations of work on polarons and Franck-Condon effect.
Saturation of thermal resistivity seems closely related to saturation of electrical resistivity. Here are our recent results.
Electrochemical charge transfer events lie at the heart of several of my current interests, such as corrosion and photocatalytic water splitting. My student Li Li has solved a nice toy model problem involving charge transfer. The process is fundamentally non-adiabatic, which presents a challenge to current simulation methods involving classical trajectories for nuclear motion.

Recent Publications

K. Umemoto, R. M. Wentzcovitch, and P. B. Allen,
"Dissociation of MgSiO₃ in the Cores of Gas Giants and Terrestrial Exoplanets,"
Science 311, 983-986 (2006).
P. B. Allen, Y.-R. Chen, S. Chaudhuri, and C. P. Grey,
"Octahedral Tilt Instability of ReO₃-type Crystals"
cond-mat/0311014 Phys. Rev. B 73, 172102 (2006).

A. V. Shytov and P. B. Allen,
"Electronic Polarity of Nanoclusters: Quantum and Many-Body Effects,"
cond-mat/0509124 Phys. Rev. B 74, 075419:1-6 (2006).

Philip B. Allen, Electron Transport,
in Conceptual Foundations of Material Properties:A standard model for calculation of ground- and excited-state properties
M. L. Cohen and S. G. Louie, editors (Elsevier, Amsterdam, 2006), pp. 165-218.

Philip B. Allen, "Nanocrystalline Nanowires I: Structure" Nano Letters 7, 6-10 (2007).

Philip B. Allen, "Nanocrystalline Nanowires II: Phonons" Nano Letters 7, 11-14 (2007).

Philip B. Allen, "Nanocrystalline Nanowires III: Electrons" Nano Letters 7, 1220-1223 (2007).

Xiao Shen, Philip B. Allen, James T. Muckerman, James W. Davenport, and Jin-Cheng Zheng,
"Wire versus Tube: Stability of Small ZnO Nanostructures," Nano Letters7, 2267-2271 (2007).

Yulia Gilman, Philip B. Allen, and Mark S. Hybertsen,
"Density-Functional Study of Adsorption of Isocyanides on the Gold (111) Surface,"
cond-mat/0411320, J. Phys. Chem. C 112, 3314-3320 (2008).

Tao Sun, Philip B. Allen, David G. Stahnke, Steven D. Jacobsen, and Christopher C. Homes,
"Infrared Optical Properties of Ferropericlase (Mg_1-xFe_xO): Experiment and Theory,"
cond-mat/0704.2267, Phys. Rev. B 77, 134303:1-7 (2008).

Xiao Shen, Philip B. Allen, Mark S. Hybertsen, and James T. Muckerman,
"Water Adsorption on the GaN (1010) Nonpolar Surface," J. Phys. Chem. C Letters 113, 3365-3368 (2009).

M. Thompson, X. Shen, and P. B. Allen,
"Density Functional Calculation of Electronic Structure and Phonon Spectra of Na₂O," Phys. Rev. B 79, 113108:1-3 (2009).

X. Shen, Y. A. Small, J. Wang, P. B. Allen, M. V. Fernandez-Serra, M. S. Hybertsen, and J. T. Muckerman,
"Photocatalytic Water Oxidation at the GaN (101bar1)-Water Interface," J. Phys. Chem. C 114, 13695-13704 (2010).

T. Sun, X. Shen, and P. B. Allen, “Phonon quasiparticles and anharmonic perturbation theory tested by molecular dynamics on a model system,” Phys. Rev. B 82, 224304:1-10 (2010).

T. Sun and P. B. Allen, “Lattice thermal conductivity: Computations and theory of the high-temperature breakdown of the phonon-gas model,” Phys. Rev. B 82, 224305:1-14 (2010).

Li Li, J. T. Muckerman, M. S. Hybertsen, and P. B. Allen, “Phase diagram, structure, and electronic properties of (Ga_1-xZn_x)(N_1-xO_x) solid solutions from DFT-based simulations,” Phys. Rev. B 83, 134202:1-6 (2011).

B. Pamuk, J. M. Soler, R. Ramírez, C. P. Herrero, P. W. Stephens, P. B. Allen, and M.-V. Fernández-Serra, “Anomalous Nuclear Quantum Effects in Ice,” Phys. Rev. Lett. 108, 193003 (2012).

P. B. Allen, T. Berlijn, D. A. Casavant, and J. M. Soler, “Recovering hidden Bloch character: Unfolding electrons, phonons, and slabs,” Phys. Rev. B 87, 085322:1-10 (2013); erratum Phys. Rev. B 87, 239904 (2013).

Q. Zhu, Li Li, A. R. Oganov, and P. B. Allen, “Evolutionary Method for Predicting Surface Reconstructions with Variable Stoichiometry,” Phys. Rev. B 87, 195317:1-8 (2013).

P. B. Allen, “Improved Callaway model for Lattice Thermal Conductivity,” Phys. Rev. B 88, 144302:1-5 (2013).

Jian Liu, Luana S. Pedroza, Carissa Misch, Maria V Fernández-Serra, and Philip B Allen, “Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)_1-x(ZnO)_x,” J. Phys. Condensed Mat. 26, June 17. 2014 (in press).

Preprints Available:

Philip B. Allen, W. Garber, and L. Angelani,
"Character of Atomic Vibrations in a Lennard-Jones Glass"
cond-mat/0307435

Philip B. Allen,
"Electron Self-Energy and Generalized Drude Formula for Infrared Conductivity of Metals,"
cond-mat/0407777 .

Christian Schmidt, Philip B. Allen, Mark R. Pederson, and Tunna Baruah,
"Evolution of Electronic and Vibrational Polarity of NaF Nanocrystals from Diatomic to Bulk: A Density Functional Study,"
cond-mat/0411009.

Xiao Shen, Mark R. Pederson, Jin-Cheng Zheng, James W. Davenport, James T. Muckerman, and Philip B. Allen,
"Electronic Structure of ZnO nanowire,"
cond-mat/0610002.

Philip B. Allen, "Interpreting the 4-index Notation for Hexagonal Systems"

arXiv:1006.2842

Philip B. Allen, "What happens to geometric phase when spin-orbit interactions lift band degeneracy?"
arXiv:0709.1457

Philip B. Allen, “Size Effects in Thermal Conduction by Phonons,” arXiv:1405.5105

Pedagogical Review: "Electron Transport" published in Contemporary Concepts of Condensed Matter Science, v. 2 "Conceptual Foundations of Materials: A Standard Model for Ground- and Excited-State Properties," edited by S. G. Louie and M. L. Cohen (Elsevier, Amsterdam, 2006) Ch. 6, pp. 165-218.

Pedagogical Review: "Electron Pairing: How and Why?" published in High Temperature Superconductivity, edited by J. W. Lynn (Springer, New York, 1990) Ch. 9, pp. 303-342.


Notes Available:	Linear Response Theory (short)	Powerpoint presentations:	Phonons
	Linear Response Theory (long)		history of DFT
	Poisson sum formula
	2 by 2 matrix algebra
	Spin-resolved electron relaxation
	Eliashberg T_c fortran code (1974)
	Electrons in graphene -- massless Dirac electrons and Berry phase

pdf Copies of Hard-to-Access Papers:

W. H. Butler and P. B. Allen, "Gap Anisotropy and Tc Enhancement: General Theory, and Calculations for Nb, Using Fermi Surface Harmonics," in Superconductivity in d- and f-Band Metals (Second Rochester Conference), edited by D. H. Douglass (Plenum, New York, 1976) pp. 73-120.
P. B. Allen, "Theory of Resistivity Saturation," in Superconductivity in d- and f-Band Metals (Third Rochester Conference, San Diego), edited by H. Suhl and M. B. Maple (Academic Press, New York, 1980) pp. 291-304.
P. B. Allen, "Resistivity Saturation," in Physics of Transition Metals, 1980, edited by P. Rhodes (Institute of Physics Conference Series Number 55, IOP, Bristol and London, 1981), pp. 425-433.
P. B. Allen, "Electron-Phonon Coupling Constants", in Handbook of Superconductivity, edited by Charles P. Poole Jr. (Academic Press, San Diego, 2000) Ch. 9G, pp. 478-489.
P. B. Allen, "Single Particle versus Collective Electronic Excitations,'' in From Quantum Mechanics to Technology, edited by Z. Petru, J. Przystawa, and K. Rapcewicz (Springer, Berlin, 1996) pp. 125-141.
P. B. Allen, Z. Fisk, and A. Migliori, "Normal State Transport and Elastic Properties of High Tc Materials and Related Compounds," in Physical Properties of High Temperature Superconductors I, edited by D. M. Ginsberg (World Scientific, Singapore, 1989) pp. 213-264.
P. B. Allen, "Boltzmann Theory and Resistivity of Metals," in Quantum Theory of Real Materials, edited by J. R. Chelikowsky and S. G. Louie (Kluwer, Boston, 1996) Ch. 17, pp. 219-250.

Teaching

During Spring 2005 I taught Physics 556
During Fall 2005 I taught Physics 540
During Spring 2006 I taught Physics 131
During Spring 2007 I taught Physics 556
During Fall 2007 I taught Physics 555
During Fall 2008 I taught Physics 311 and Physics 125
During Spring 2009 I taught 122 and Physics 131.02
During Fall 2010 I taught Physics 313 and 131.01
During Fall 2011 I teach Physics 472 and 555
...
During Fall 2014 I teach Physics 251. The web page is not very active; students access course information via "blackboard."

Disclaimer:

Opinions expressed on this page are my own and not those of the University or the State of New York.

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Philip B. Allen                                 
Department of Physics and Astronomy             Office: (631) 632-8179
Stony Brook University                          FAX:    (631) 632-4977
Stony Brook, NY 11794-3800          E-mail:philip.allen@stonybrook.edu
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revised 6/6/2014

Biography:

Present Members of my Group:

Former Members of my Group:

Research interests: see also my pages on Computational Earth Mineral Physics, Computational Nanoscience. Also see the page for SWaSSiT (Solar water splitting simulation team).

Illustrations of Recent Work:

Other Links:

Teaching

Disclaimer: