Holzwarth, Natalie - Department of Physics, Wake Forest University

• Li ion diffusion mechanism in the crystalline electrolyte -Li3PO4
• Biographical Sketch: N. A. W. Holzwarth Mail: Wake Forest University, Department of Physics,
• Electronic structure of pure and defective PbWO4, CaWO4, R. T. Williams, Y. C. Zhang, Y. Abraham, and N. A. W. Holzwarth
• The electronic structure of oxygen related defects in PbWO 4 and CaMoO 4 crystals Yonas B. Abraham, N. A. W. Holzwarth, R. T. Williams, and G. Eric Matthews
• First principles simulations of Li ion migration in materials related to LiPON electrolytes
• Mechanisms of Li+ diffusion in crystalline -and -Li3PO4 electrolytes from first principles
• Comparison of the electronic structures of four crystalline phases of FePO4 Ping Tang, N. A. W. Holzwarth,* and Yaojun A. Du
• Li Ion Diffusion Mechanisms in the Crystalline Electrolyte Yaojun A. Du and N. A. W. Holzwarth*,z
• Method for calculating electronic structures near surfaces of semi-infinite crystals Yonas B. Abraham and N. A. W. Holzwarth*
• Electronic structure of FePO4 , LiFePO4, and related materials Ping Tang and N. A. W. Holzwarth*
• Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids
• Computer Modeling of crystalline electrolytes Lithium Thiophosphates and Phophosphates a
• Computer modeling of crystalline electrolytes: Lithium thiophosphates and phosphates
• Calculational Methods The computational methods used in this work were the same as those used in
• First principles simulations of Li ion migration in materials related to LiPON electrolytes a
• A Projector Augmented Wave Formulation of the Optimized Effective Potential Formalism a
• Simulations of Li ion diffusion in the electrolyte material Li3PO4
• PAW-EXX formulation PAW calculations4 require a set of basis and projector functions which can be denoted |a
• Simulated electrolyte-metal interfaces ---Li3PO4 and Li Xiao Xu , Yaojun Du and N.A.W. Holzwarth
• Notes on generalized coordinates N. A. W. Holzwarth 12-02-01 (updated 07-19-05)
• Notes for Scalar-relativistic equations used in the atompaw code.
• The Winston Churchill Foundation of the United States Scholarship Application Instructions
• April 5, 2006 Notes on numerical analysis
• Electronic band structures of the scheelite materials CaMoO4, CaWO4, PbMoO4, and PbWO4 Y. Zhang, N. A. W. Holzwarth, and R. T. Williams
• Notes for revised form of atompaw code. N. A. W. Holzwarth, Wake Forest University, Winston-Salem, NC.
• In order to both assess the accuracy of the frozen-core approximation and to compare en-ergy results for the EXX-OEP with the standard local density approximation (LDA), we
• User's guide for atompaw 1 A user's guide for atompaw code
• February 28, 2005 Notes on numerical solutions of Schrodinger equation
• Projector augmented wave formulation of Hartree-Fock calculations of electronic structure Xiao Xu* and N. A. W. Holzwarth
• Computer Physics Communications 181 (2010) 18621867 Contents lists available at ScienceDirect
• Contact information: William B. Hodge, 305A Olin Physical Laboratory, Department of Physics, Wake Forest University, Winston-Salem, NC 27106 Phone: 3367584971 Email: hodgwb1@wfu.edu [1] J. E. Mayer. Phys. Rev, 100:1579, 1955.
• Computer Physics Communications 135 (2001) 348376 www.elsevier.nl/locate/cpc
• Supplemental materials for " Li3PO4 electrolytes: Effects of O vacancies and N or Si substitutions on Li ion migration" by Y. A. Du and N. A. W. Holzwarth
• Computer Physics Communications 135 (2001) 329347 www.elsevier.nl/locate/cpc
• First-principles simulations of extended structures in the lithium phosphorous oxynitride electrolytes
• Notes on GGA 9/1/04 NAWH
• Notes for revised form of atompaw code. N. A. W. Holzwarth, Wake Forest University, Winston-Salem, NC. January 8, 2005
• Survey of LiPON Family of Materials The family of materials described by the stoichiometry of LixPOyNz (with x =
• First-principles study of LiPON and related solid electrolytes Yaojun A. Du* and N. A. W. Holzwarth
• Phys. Rev. B preprint Electronic band structures of the scheelite materials --CaMoO 4
• These codes have been compared with each other and with other independent codes, and for most materials the agreement is excellent. However, three example
• [1] B. Wang et al., Journal of Solid State Chemistry 115, 313 (1995) [2] A. K. Ivanov-Shitz et al., Crystallography Reports 46, 864 (2001).
• Notes for revised form of atompaw code. N. A. W. Holzwarth, Wake Forest University, Winston-Salem, NC. January 2, 2005
• Simulations of Li ion diffusion in the electrolyte material Li3PO4
• Journal of Power Sources 196 (2011) 68706876 Contents lists available at ScienceDirect
• Notes on symmetrization of PAW equations Atomic positions
• Electronic structure and optical properties of CdMoO4 and CdWO4 Y. Abraham, N. A. W. Holzwarth, and R. T. Williams
• The ATOMPAW generator Natalie Holzwarth (and many collaborators) a
• In practice, for some elements , we find that different treatments for upper core states give prominent visible difference. For example , the projectors of Ge
• Electronic band structures of the scheelite materials CaMoO 4 , CaWO 4 , PbMoO 4 , and PbWO 4 Y. Zhang, N. A. W. Holzwarth, and R. T. Williams
• Electronic structure of oxygen-related defects in PbWO4 and CaMoO4 crystals Yonas B. Abraham, N. A. W. Holzwarth,* R. T. Williams, and G. Eric Matthews
• Effects of O vacancies and N or Si substitutions on Li+ migration in Li3PO4 electrolytes
• Li ion migration in Li3PO4 electrolytes: Effects of O vacancies and N substitutions
• Motivation and Outline PAW OEP Formalism and Implementation
• Manuscript for IMLB 2010 Proceedings 1 Computer Modeling of Lithium Phosphate and Thiophosphate Electrolyte Materials
• An Introduction to Hubbard Rings at U = W. B. Hodge, N. A. W. Holzwarth and W. C. Kerr
• Prediction of a New Material Lithium Phosphorus Oxynitride Li2PO2N a
• Motivation and Outline Hatree-Fock Theory and KLI Approximation
• Contact information: William B. Hodge, 305A Olin Physical Laboratory, Department of Physics, Wake Forest University, Winston-Salem, NC 27106 Phone: 3367584971 Email: hodgwb1@wfu.edu [1] E. H. Lieb and F. Y. Wu. Absence of Mott Transition in an Exact
• April 5, 2006 Notes on numerical solutions of Schrodinger equation
• Electronic States near Surfaces a) Analysis of calculation methods using semi-infinite boundary conditions;
• Computational Research on Lithium Ion Battery Materials A Dissertation Submitted to the Graduate Faculty of
• Orthogonal polynomial projectors for the projector augmented wave method of electronic structure calculations
• Electronic structure packages: Two implementations of the projector augmented wave (PAW) formalism
• ELECTRONIC BAND STRUCTURE AND SPECTROSCOPY OF PbWO4 Y. C. Zhang, N. A. W. Holzwarth, R. T. Williams, and M. Nikl*
• PHYSICAL REVIEW B 84, 113102 (2011) Analysis of numerical methods for evaluating the Fock exchange integral in a plane-wave basis
• Computer Modeling of Crystalline Electrolytes Lithium Thiophosphates and Phosphates
• Adaptation of the Projector Augmented Wave (PAW) formalism to the treatment of orbital-dependent exchange-correlation functionals
• Solid electrolytes for battery applications a theoretical perspective a
• Computer Modeling of Crystalline Electrolytes Lithium Thiophosphates and Phosphates
• PHYSICAL REVIEW B 84, 155113 (2011) Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent
• Computer Modeling of Crystalline Electrolytes Lithium Thiophosphates and Phosphates N. D. Lepley and N. A. W. Holzwarth
• Adaptation of Projector Augmented Wave Method to the treatment of