A model of linear chain submonolayer structures. Application to Li/W(112) and Li/Mo(112)
F. Bagehorn, J. Lorenc, Cz. Oleksy
Materials Theory papers — page 4
mtrl-thBrowse archive
Potential Energy Surface for H2 Dissociation over Pd(100)
Steffen Wilke, Matthias SchefflerParallelisation of algorithms for ab initio computation of material properties
G. -M. Rignanese, J. -M. Beuken, J. -P. Michenaud et al.Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
Bernd Kohler, Steffen Wilke, Matthias Scheffler et al.Unusually Large Thermal Expansion of Ag(111)
Shobhana Narasimhan, Matthias SchefflerTheoretical study of O adlayers on Ru(0001)
Catherine Stampfl, Matthias SchefflerAb initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach
Jun-Hyung Cho, Matthias SchefflerEnhanced electron-phonon coupling at the Mo and W(110) surfaces induced by adsorbed hydrogen
Bernd Kohler, Paolo Ruggerone, Matthias Scheffler et al.Molecular Dynamics Simulation of Electron Trapping in the Sapphire Lattice
C. Rambaut, K. H. Oh, H. Jaffrezic et al.Pressure Dependence of Born Effective Charges, Dielectric Constant and Lattice Dynamics in SiC
Cheng-Zhang Wang, Rici Yu, Henry KrakauerComposition Dependence of the Structure and Electronic Properties of Liquid Ga-Se Alloys Studied by Ab Initio Molecular Dynamics Simulation
J. M. Holender, M. J. GillanFirst-principles investigation of 180-degree domain walls in BaTiO3
J. Padilla, W. Zhong, David VanderbiltEffect of quantum fluctuations on structural phase transitions in SrTiO3 and BaTiO3
W. Zhong, David VanderbiltThe de Haas-van Alphen effect in canonical and grand canonical multiband Fermi liquid
A. S. Alexandrov, A. M. BratkovskyStability of Liquid Crystalline Macroemulsions
E. M. TerentjevAb initio study of the volume dependence of dynamical and thermodynamical properties of silicon
G. -M. Rignanese, J. -P. Michenaud, X. GonzeElectronic Structure and Valence Band Spectra of Bi4Ti3O12
A. V. Postnikov, St. Bartkowski, F. Mersch et al.Theoretical Study of One-dimensional Chains of Metal Atoms in Nanotubes
Angel Rubio, Yoshiyuki Miyamoto, X. Blase et al.The Influence of Gradient Corrections on Bulk and Surface Properties of TiO2 and SnO2
J. Goniakowski, J. M. Holender, L. N. Kantorovich et al.The Adsorption of H2O on TiO2 and SnO2(110) Studied by First-Principles Calculations
J. Goniakowski, M. J. GillanTowards a Linear-Scaling DFT Technique: The Density Matrix Approach
E. Hernandez, C. M. Goringe, M. J. GillanThe Effect of Strain on Thermodynamics of the Weakly First-Order Phase Transition
M. A. FradkinDensity-Functional Theory of the nonlinear optical susceptibility: application to cubic semiconductors
Andrea Dal Corso, Francesco Mauri, Angel RubioComparison of the Electronic Structures and Energetics of Ferroelectric LiNbO3 and LiTaO3
Iris Inbar, R. E. CohenBand structure analysis of the conduction-band mass anisotropy in 6H and 4H SiC
Walter R. L. Lambrecht, Benjamin Segall