We have studied the surfaces of zirconia (ZrO2) by first-principles calculations using density functional theory. We predict surface energies and relaxations for the principal surfaces of different bulk phases of zirconia. We find that the stoichiometric tetragonal~111! and monoclinic~1̄11! are the most stable surfaces. We find a strong linear correlation between surface energies before and afte...

We develop and demonstrate a new, hybrid simulation approach for charged fluids, which combines the accuracy of the nonlocal, classical density functional theory (cDFT) with the efficiency of the PoissonNernst-Planck (PNP) equations. The approach is motivated by the fact that the more accurate description of the physics in the cDFT model is required only near the charged surfaces, while away fr...

The smallest fullerene C20 with positive electron affinity is considered to be a new organic nano-electronic material. The binding structures and electronic states of lithium ions and atoms (Li+ and Li) trapped on the surface of C20 have been investigated by means of density functional theory (DFT) calculation to elucidate the nature of their interaction. It was found that a Li+ can bind to onl...

The full-potential augmented plane wave plus local orbitals method within density-functional theory is used to predict that MnBi in the zincblende phase is a true half-metallic ferromagnet with a magnetic moment of 4:000mB per formula. This phase of MnBi is found to be robust against volume changes from 12% to þ30% and remains qualitatively the same under various exchange-correlation approximat...

We present a module that enables computation of polarization using density functional theory based on the full potential linearized augmented plane wave package WIEN2k. The theoretical background of deriving microscopic polarization of materials using the modern theory of polarization (geometric Berry phase approach) is reviewed. The software is validated and then applied to determine spontaneo...

State-of-the-art first-principles calculations based on density-functional theory were performed on CH3(CH2)n21S-Au(111) systems. We show that the adsorption site of methylthiolate at a range of coverages on the Au~111! surface is the fcc site, not the hcp site as has been recently reported. Further, we report that increasing alkane chain length enhances the fcc site preference. Study of the el...

In these lectures on relativistic density functional theory I had the choice to provide a kind of survey, or to concentrate on a few specific aspects in greater detail. I chose the first option. In order to give you the opportunity to fill in the (often gory) details, I will distribute a list of references, augmented by suitable comments on the contents of the papers cited. In my lectures I wil...

Ab initio HF/6-3 lG(d. p) and density functional theory B3LYP/6-31G (d, p) calculations were carried out to investigate the conformations of pyrrolidinium ion. Two conformations, corresponding to twisted (C2) and envelope (Cs) forms were optimized. Vibrational analysis showed that the twisted form is at a local minimum point and the envelope form at a saddle point. The energy difference between...

The dissociative adsorption of N2 on W(110) is studied using classical dynamics on a six-dimensional potential energy surface obtained from density functional theory calculations. Two distinct channels are identified in the dissociation process: a direct one and an indirect one. It is shown that the direct channel is inhibited for low energy molecules (Ei < 400 meV) and low incidence angles. Th...

Joseph W. Bennett,1 Ilya Grinberg,1 Peter K. Davies,2 and Andrew M. Rappe1,2 1The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Phliadelphia, Pennsylvania 19104-6323, USA 2Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6272, USA (Received 21 September 2010; revised manuscript received 11 Feb...