**Research Interests**

- Modeling and ab intio calculations of porous oxide materials: structure, thermodynamics, and interaction with adsorbates.
- Modeling and theory of the atomic and electronic structure of oxide surfaces and interfaces; modeling of defects in these systems.
- Modeling and ab-initio calculations of defects in graphene; modeling of graphene growth.
- Theory, modeling, and simulation of the dielectric properties of complex oxides; models for local structure in these materials.
- Generation of atomistic models based on first-principles calculations; Monte Carlo and molecular dynamics simulations of such models; computational phase diagrams for structural phase transitions.

**Postdoctoral Research Opportunities**

Computational Studies of Dielectrics, Ferroelectrics, and other Functional Oxides. Certain oxides, especially those with perovskite or related structures, exhibit remarkable physical properties, such as large dielectric constants, large piezoelectric coefficients, relaxor ferroelectricity, and colossal magnetoresistance. Materials with optimal properties are generally solid solutions, often involving four or more different metal ions. Research opportunities exist in the systematic development of advanced models for the prediction of the above physical properties in such solid solutions....

First-Principle Calculations of Defects in Electronic Materials.Many of the current challenges in integration of new materials into nanoscale electronic devices concern the nature of the defects in these materials. For example, oxygen vacancies in HfO2 (hafnia) are believed to decrease the channel mobility of Si integrated circuit transistor devices, thereby causing threshold voltage instabilities. First-principles (FP) calculations can yield information about defect properties that can potentially provide solutions to such materials problems. ...

- NRC Postdoctoral Fellowship, 1998-2000

- Chateaubriand Fellowship, France, 1993-1995

- A. D. White Fellowship, Cornell University, 1988-1991

- National Science Foundation Graduate Fellowship 1988-1993

Author(s)

We use density functional theory meta-GGA TPSS+D3(BJ)+U+J calculations to investigate the energetics and geometry of water molecules in the flexible metal

Author(s)

, , , Jeffrey T. Culp, Christopher Matranga

This paper reports the structural basis of CO2 adsorption in a representative model flexible metal organic framework (MOF) material, Ni(1,2-bis(4-pyridyl

Author(s)

In this Chapter, we give a brief overview of how density functional theory (DFT) calculations have contributed to better understanding of the structure

Author(s)

, , ,

We revisit Ti 1s near-edge spectroscopy in PbTiO3 vs temperature. We use ab initio molecular dynamics (AIMD) to determine the average internal coordinates and

Author(s)

We use First-principles density functional theory total energy and linear response phonon calculations to compute the Helmholtz and Gibbs free energy as a

Created October 9, 2019