Publications

Principal investigators of the Center for Inverse Design publish results of their scientific research within the Center. Below are citations of the most recent Center publications, with links to the abstracts and full papers. Manuscripts that have been accepted but not yet published by a journal are listed under a separate heading. Other technical writings and publications may be accessed within this Web site's SharePoint section, which requires a login and password.

Published

• Band-structure calculations for the 3d transition metal oxides in GW
  S. Lany, Phys. Rev. B, 87, 085112 (2013)
  DOI: 10.1103/PhysRevB.87.085112
  Foundational: Development of methods and testing ideas

• Improved synthesis and characterization of the copper Lyonsite-type compound Cu_4−xMo₃O₁₂
  A.D. Raw, J.A. Ibers, and K.R. Poeppelmeier, J. Solid State Chemistry 200, 165 (2013)
  DOI: 10.1016/j.jssc.2013.01.017
  Modality 2: TCO—Non-spinel materials

• Angle-resolved photoemission and quasiparticle calculation of ZnO: The need for d band shift in oxide semiconductors
  L.Y. Lim, S. Lany, Y.J. Chang, E. Rotenberg, A. Zunger, and M.F. Toney, Phys. Rev. B 86, 235113 (2012).
  DOI: 10.1103/PhysRevB.86.235113
  Foundational: Development of methods and testing ideas

• Highly-tunable nickel cobalt oxide as a low-temperature p-type contact in organic photovoltaic devices
  P.F. Ndione, A. Garcia, N.E. Widjonarko, A.K. Sigdel, K.X. Steirer, D.C. Olson, P.A. Parilla, D.S. Ginley, N.R. Armstrong, R.E. Richards, E.L. Ratcliff, and J.J. Berry, Advanced Energy Materials, (2012).
  DOI: 10.1002/aenm.201200742
  Modality 2: Design via design metrics—TCO spinels

• Phase equilibria of the zinc oxide – cobalt oxide system in air
  N.H. Perry, and T.O. Mason, J. American Ceramic Society, (2012).
  DOI: 10.1111/jace.12103
  Modality 2: Design via design metrics—TCO spinels

• Earth-abundant Cu-based chalcogenide semiconductors as photovoltaic absorbers
  V. Itthibenchapong, R.S. Kokenyesi, A.J. Ritenour, L.N. Zakharov, S.W. Boettcher, J.F. Wager, and D.A. Keszler, J. Materials Chemistry C, (2012).
  DOI: 10.1039/c2tc00106c
  Modality 2: Absorbers

• Large insulating gap in topological insulators induced by negative spin-orbit splitting
  J. Vidal, X.W. Zhang, V. Stevanovic, J.W. Luo, and A. Zunger, Phys. Rev. B 86, 075316 (2012).
  DOI: 10.1103/PhysRevB.86.075316
  Foundational: Development of methods and testing ideas

• Syntheses and structure of hydrothermally prepared CsNiX₃ (X=Cl, Br, I)
  A.D. Raw, J.A. Ibers, and K.R. Poeppelmeier, Journal of Solid State Chemistry 192, 34–37 (2012).
  DOI: 10.1016/j.jssc.2012.03.037
  Foundational: Development of methods and testing ideas

• Structural, optical and transport properties of α- and β-Ag₃VO₄
  V. Cloet, A. Raw, K.R. Poeppelmeier, G. Trimarchi, H. Peng, J. Im, A.J. Freeman, N.H. Perry, T.O. Mason, A. Zakutayev, P. Ndione, D.S. Ginley, and J.D. Perkins, Chem. Mater. 24, 3346–3354 (2012).
  DOI: 10.1021/cm301119c
  Modality 2: TCO—Non-spinel materials

• Inverse design of high absorption thin-film photovoltaic materials
  L. Yu, R.S. Kokenyesi, D.A. Keszler, and A. Zunger, Adv. Energy Mater. (2012). Published online 27 August 2012.
  DOI: 10.1002/aenm.201200538
  Modality 2: Absorbers

• Semiconducting transition-metal oxides based on d⁵ cations: theory for MnO and Fe₂O₃
  H.W. Peng and S. Lany, Phys. Rev. B 85, 201202(R) (2012).
  DOI: 10.1103/PhysRevB.85.201202
  Modality 2: TCO—Non-spinel materials

• Co₃O₄–Co₂ZnO₄ spinels: the case for a solid solution
  N.H. Perry, T.O. Mason, C. Ma, A. Navrotsky, Y.Z. Shi, J.S. Bettinger, M.F. Toney, T.R. Paudel, S. Lany, and A. Zunger, Journal of Solid State Chemistry 190, 143–149 (2012).
  DOI: 10.1016/j.jssc.2012.02.022
  Modality 2: Design via design metrics—TCO spinels

• Prediction of A₂BX₄ metal-chalcogenide compounds via first-principles thermodynamics
  X. Zhang, V. Stevanovic, M. d'Avezac, S. Lany, and A. Zunger, Phys. Rev. B, 86, 014109 (2012).
  DOI: 10.1103/PhysRevB.86.014109
  Modality 3: Discovery of new materials

• Sorting stable versus unstable hypothetical compounds: the case of multi-functional ABX half-Heusler filled tetrahedral structures
  X. Zhang, L. Yu, A. Zakutayev, and A. Zunger, Adv. Funct. Mater. 22, 1425–1435.
  DOI: 10.1002/adfm .201102546
  Modality 3: Discovery of new materials

• Two-dimensional polaronic behavior in the binary oxides m-HfO₂ and m-ZrO₂
  K.P. McKenna, M.J. Wolf, A.L. Shluger, S. Lany, and A. Zunger, Physical Review Letters 108, 116403 (2012).
  DOI: 10.1103/PhysRevLett.108.116403
  Foundational: Development of methods and testing ideas

• Correcting density functional theory for accurate predictions of compound enthalpies of formation: fitted elemental-phase reference energies
  V. Stevanovic, S. Lany, X.W. Zhang, and A. Zunger, Phys. Rev. B 85, 115104 (2012).
  DOI: 10.1103/PhysRevB.85.115104
  Foundational: Development of methods and testing ideas

• Cation off-stoichiometry leads to high p-type conductivity and enhanced transparency in Co₂ZnO₄ and Co₂NiO₄ thin films
  A. Zakutayev, T.R. Paudel, P.F. Ndione, J.D. Perkins, S. Lany, A. Zunger, and D.S. Ginley, Phys. Rev. B 85, 085204 (2012).
  DOI: 10.1103/PhysRevB.85.085204
  Modality 2: Design via design metrics—TCO spinels

• Identification of potential photovoltaic absorbers based on first-principles spectroscopic screening of materials
  L.P. Yu and A. Zunger, Phys. Rev. Lett., 108, 068701 (2012).
  DOI: 10.1103/PhysRevLett.108.068701
  Modality 2: Absorbers

• Genomic design of strong direct-gap optical transition in Si/Ge core/multishell nanowires
  L. Zhang, M. d'Avezac, J.W. Luo, and A. Zunger, Nano Letter 12, 984 (2012).
  DOI: 10.1021/nl2040892
  Modality 1: Configurational design, inverse band structure

• Genetic-algorithm discovery of a direct-gap and optically-allowed superstructure from indirect-gap Si and Ge semiconductors
  M. d'Avezac, J.W. Luo, T. Chanier, and A. Zunger, Phys. Rev. Lett. 108, 027401 (2012).
  DOI: 10.1103/PhysRevLett.108.027401
  Modality 1: Configurational design, inverse band structure

• Surface origin of high conductivities in undoped In₂O₃ thin films
  S. Lany, A. Zakutayev, T.O. Mason, J.F. Wager, K.R. Poeppelmeier, J.D. Perkins, J.J. Berry, D.S. Ginley, and A. Zunger, Phys. Rev. Lett. 108, 016802 (2012).
  DOI: 10.1103/PhysRevLett.108.016802
  Foundational: Development of methods and testing ideas

• Inverse design approach to hole doping in ternary oxides: Enhancing p-type conductivity in cobalt oxide spinels
  J.D. Perkins, T.R. Paudel, A. Zakutayev, P.F. Ndione, P.A. Parilla, D.L. Young, S. Lany, D.S. Ginley, A. Zunger, N.H. Perry, Y. Tang, M. Grayson, T.O. Mason, J.S. Bettinger, Y.Z. Shi, and M.F. Toney, Phys. Rev. B 84, 205207 (2011).
  DOI: 10.1103/PhysRevB.84.205207
  Modality 2: Design via design metrics—TCO spinels

• Doping rules and doping prototypes in A₂BO₄ spinel oxides
  ďAvezac, and A. Zunger, Adv. Funct. Mater. 21, 4493 (2011).
  DOI: 10.1002/adfm.201101469
  Modality 2: Design via design metrics—TCO spinels

• Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu₃VO₄ and Ag₃VO₄ as a case study
  G. Trimarchi, H. Peng, J. Im, A.J. Freeman, V. Cloet, A. Raw, K.R. Poeppelmeier, K. Biswas, S. Lany, and A. Zunger, Phys. Rev. B 84, 165116 (2011).
  DOI: 10.1103/PhysRevB.84.165116
  Modality 2: TCO—Non-spinel materials

• Atomic solid state energy scale
  B.D. Pelatt, R. Ravichandran, J.F. Wager, and D.A. Keszler, Journal of the American Chemical Society 133, 16852 (2011).
  DOI: 10.1021/ja204670s
  Foundational: Development of methods and testing ideas

• Asymmetric cation non-stoichiometry in spinels: site occupancy in Co₂ZnO₄ and Rh₂ZnO₄
  T.R. Paudel, S. Lany, M. d'Avezac, A. Zunger, N.H. Perry, A.R. Nagaraja, T.O. Mason, J.S. Bettinger, Y.Z. Shi, and M.F. Toney, Phys. Rev. B 84, 064109 (2011).
  DOI: 10.1103/PhysRevB.84.064109
  Modality 2: Design via design metrics—TCO spinels

• Zn-Ni-Co-O wide-bandgap p-type conductive oxides with high work functions
  A. Zakutayev, N.E. Widjonarko, J.D. Perkins, P.A. Parilla, J.J. Berry, and D.S. Ginley, MRS Communications 1, 23 (2011).
  DOI: 10.1557/mrc.2011.9
  Modality 2: Design via design metrics—TCO spinels

• Iron chalcogenide photovoltaic absorbers
  L. Yu, S. Lany, R. Kykyneski, V. Jieratum, R. Ravichandran, B. Pelatt, E. Altschul, H.A.S. Platt, J.F. Wager, D.A. Keszler, and A. Zunger, Advanced Energy Materials 1, 748–753 (2011).
  DOI: 10.1002/aenm.201100351
  Modality 2: Absorbers

• Band or polaron: the hole conduction mechanism in the p-type spinel Rh₂ZnO₄
  A.R. Nagaraja, N.H. Perry, T.O. Mason, Y. Tang, M. Grayson, T.R. Paudel, S. Lany, and A. Zunger, J. American Ceramic Society  1–6 (2011).
  DOI: 10.1111/j.1551-2916.2011.04771.x
  Modality 2: Design via design metrics—TCO spinels

• Universal electrostatic origin of cation ordering in A₂BO₄ spinel oxides
  V. Stevanovic, M. d’Avezac, and A. Zunger, J. Am. Chem Soc. 133, 11649–11654 (2011).
  DOI: 10.1021/ja2034602
  Modality 2: Design via design metrics—TCO spinels

• Structure prediction and targeted synthesis: a new Na_nN₂ diazenide crystalline structure
  X.W. Zhang, A. Zunger, and G. Trimarchi, Journal of Chemical Physics 133, 194504 (2010).
  DOI: 10.1063/1.3488440
  Foundational: Development of methods and testing ideas

• Simple point-ion electrostatic model explains the cation distribution in spinel oxides
  V. Stevanovic, M. d'Avezac, and A. Zunger, Physical Review Letters 105, 075501 (2010).
  DOI: 10.1103/PhysRevLett.105.075501
  Modality 2: Design via design metrics—TCO spinels

• Altered reactivity and the emergence of ionic metal ordered structures in Li-Cs at high pressures
  X.W. Zhang and A. Zunger, Physical Review Letters 104, 245501 (2010).
  DOI: 10.1103/PhysRevLett.104.245501
  Foundational: Development of methods and testing ideas

• Diagrammatic separation of different crystal structures of A₂BX₄ compounds without energy minimization: a pseudopotential orbital radii approach
  X.W. Zhang and A. Zunger, Advanced Functional Materials 20, 1944–1952 (2010).
  DOI: 10.1002/adfm.200901811
  Modality 2: Design via design metrics—TCO spinels

• Many-body GW calculation of the oxygen vacancy in ZnO
  S. Lany and A. Zunger, Phys. Rev. B 81, 113201 (2010).
  DOI: 10.1103/PhysRevB.81.113201
  Foundational: Development of methods and testing ideas

• Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals
  S.J. Clark, J. Robertson, S. Lany, and A. Zunger, Phys. Rev. B 81, 115311 (2010).
  DOI: 10.1103/PhysRevB.81.115311
  Foundational: Development of methods and testing ideas

• Transport and band structure studies of crystalline ZnRh₂O₄
  N. Mansourian-Hadavi, S. Wansom, N.H. Perry, A.R. Nagaraja, T.O. Mason, L.H. Ye, and A.J. Freeman, Physical Review B 81, 075112 (2010).
  DOI: 10.1103/PhysRevB.81.075112
  Modality 2: Design via design metrics—TCO spinels

• Long-range order instead of phase separation in large lattice-mismatch isovalent AX-BX systems
  X.W. Zhang, G. Trimarchi, M. d’Avezac, and A. Zunger, Phys. Rev. B 80, 241202 (2009).
  DOI: 10.1103/PhysRevB.80.241202
  Foundational: Development of methods and testing ideas

Accepted

• Development and application of an instrument for spatially resolved Seebeck coefficient measurements
  A. Zakutayev, F.J. Luciano, A.K. Sigdel, P.F. Ndione, P. Bollinger, J.D. Perkins, J.J. Berry, P.A. Parilla, D.S. Ginley, Review of Scientific Instruments, in-press (2013).
  Foundational: Development of methods and testing ideas

• Li-doped Cr₂MnO₄: A new p-type transparent conducting oxide by Computational Materials Design
  H. Peng, A. Zakutayev, S. Lany, T.R. Paudel, M. d'Avezac, P.F. Ndione, J.D. Perkins, D.S. Ginley, A.R. Nagaraja, N.H. Perry, T.O. Mason, A. Zunger, Advanced Functional Materials, in-press (2013).
  Modality 2: TCO—Non-spinel materials

• In-plane orbital texture switch at the Dirac point in the topological insulator Bi₂Se₃
  Yue Cao, J.A. Waugh, X.-W. Zhang, J.-W. Luo, Q. Wang, T.J. Reber, S.K. Mo, Z. Xu, A. Yang, J. Schneeloch, G. Gu, M. Brahlek, N. Bansal, S. Oh, A. Zunger, D.S. Dessau, Nature Physics, in-press(2013).
  Foundational: Development of methods and testing ideas

 

Content Last Updated: May 03, 2013

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