Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

Abstract

Recent developments in density functional theory (DFT) methods applicable to studies of large periodic systems are outlined. During the past three decades, DFT has become an essential part of computational materials science, addressing problems in materials design and processing. The theory allows us to interpret experimental data and to generate property data (such as binding energies of molecules on surfaces) for known materials, and also serves as an aid in the search for and design of novel materials and processes. A number of algorithmic implementations are currently being used, including ultrasoft pseudopotentials, efficient iterative schemes for solving the one-electron DFT equations, and computationally efficient codes for massively parallel computers. The first part of this article provides an overview of plane-wave pseudopotential DFT methods. Their capabilities are subsequently illustrated by examples including the prediction of crystal structures, the study of the compressibility of minerals, and applications to pressure-induced phase transitions. Future theoretical and computational developments are expected to lead to improved accuracy and to treatment of larger systems with a higher computational efficiency.

The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization

“…All the calculations are performed by using the firstprinciples software package CASTEP 17 based on the plane-wave pseudo-potential approach. 18 The exchange correlation potential is described by the generalized gradient approximation (GGA) 19 with Perdew-Burke-Ernzerhof (PBE) scheme. 20 We used the Vanderbilt ultrasoft pseudo potential (USP) 21 with valence atomic configurations of 4s 2 3d 10 4p 6 for Sr, 3s 2 3p 6 3d 2 4s 2 for Ti, 2s 2 2p 4 for O, and 2s 2 2p 2 for C. A 3 × 3 × 3 Monkhorst-Pack 22 K-point grid is adopted for Brilloiun Zone integration.…”

Structural and mechanical properties of TaZrN films: Experimental and ab initio studies

“…[13][14][15] CASTEP uses a total energy plane wave pseudopotential method. In the mathematical model of the material, CASTEP replaces ionic potentials with effective potentials acting only on the valence electrons in the system.…”

Zinc surface complexes on birnessite: A density functional theory study

“…Under standard approximations to account for electron exchange and correlation, eigenstates and eigenvalues of the Kohn-Sham Schrödinger equations (Kohn and Sham, 1965) were solved via efficient self-consistent iterative methods including density mixing (Kresse and Furthmüller, 1996). The CASTEP code has proven to be of very high accuracy in condensed matter studies (Milman et al, 2000), approaching the accuracy of all-electron (AE) methods, and of high efficiency in large-scale calculations such as solid-state defect studies (Probert and Payne, 2003).…”