Calculation of valence electron momentum densities using the projector augmented-wave method

Abstract

We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded ((H_2O)_2) systems agree well with experiments and computational results obtained with other band-structure and basis set schemes. The PAW basis set describes the high-momentum Fourier components of the valence wave functions accurately when compared with other basis set schemes and previous all-electron calculations.

Submitted to Journal of Physics and Chemistry of Solids on September 17 2004. Revised version submitted on December 13 2004

References in corpus (5)

• Compton scattering beyond the impulse approximation
• Treatment of Correlation Effects in Electron Momentum Density: Density Fuctional Theory and Beyond
• Quantum Monte Carlo calculation of Compton profiles of solid lithium
• A High-Resolution Compton Scattering Study of the Electron Momentum Density in Al
• Full potential LAPW calculation of electron momentum density and related properties of Li

Cited by in corpus (11)

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• Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations
• Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in Li${}_x$Mn${}_2$O${}_4$
• The wavefunction reconstruction effects in calculation of DM-induced electronic transition in semiconductor targets
• Positron surface state as a spectroscopic probe for characterizing surfaces of topological insulator materials
• Quantum Monte Carlo Compton profiles of solid and liquid lithium
• Compton scattering study of strong orbital delocalization in a LiNiO${}_2$ cathode
• Quantum Monte Carlo study of Doppler broadening of positron annihilation radiation in semiconductors and insulators
• Defect analysis of the $\beta$- to $\gamma$-Ga${}_2$O${}_3$ phase transition