Concepedia

Investigation on sustainable phosphate release in agriculture: Structural and thermodynamic study of stability, dehydration and anionic exchange of Mg-Al-HPO4 layered double hydroxide by DFT calculations

Pedro Ivo R. Moraes, Sérgio R. Tavares, Viviane S. Vaiss, Alexandre A. Leitão

Applied Clay Science · 2018 · 24 citations · 51 references

Concepts

Sustainable Phosphate ReleaseChemical EngineeringEnvironmental ChemistryEngineeringIndustrial ChemistryEnvironmental EngineeringDouble HydroxideDft CalculationsChemistryHydrothermal Processing

References

51

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations

Numerical Analysis, Spectral Theory, Wave Vector +19

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text

Quantum Dynamic, Dynamic Equilibrium, Engineering +16

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28K citations · Full text

Engineering, Material Simulation, Computational Chemistry +19

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.6K citations

Correlation Energy, Engineering, Many-body Quantum Physic +19

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.6K citations

Engineering, First-principles Pseudopotentials, Functional Analysis +19