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Improved transition metal surface energies from a generalized gradient approximation developed for quasi
Abhilash Patra1, Subrata Jana1, Lucian A Constantin2
1School of Physical Sciences, National Institute of Science Education and Research, HBNI, Bhubaneswar 752050, India.
The Q2D-GGA functional accurately predicts transition metal surface energies by addressing nonuniform density scaling in quasi-two-dimensional systems. This advancement is crucial for density functional theory applications.
Area of Science:
- Computational materials science
- Quantum chemistry
Background:
- Nonuniform density scaling in quasi-two-dimensional (quasi-2D) systems presents challenges for density functional theory.
- Semilocal exchange-correlation energy functionals are vital for theoretical and practical applications.
Purpose of the Study:
- To assess the applicability, broadness, and accuracy of the Q2D-GGA functional.
- To evaluate the Q2D-GGA functional for transition metal surface energies.
Main Methods:
- Extensive assessment of the Q2D-GGA functional.
- Analysis of surface density localization and d-electron rearrangement.
Main Results:
- The Q2D-GGA functional demonstrates broad applicability and accuracy for transition metal surface energies.
- Characterization of surface density localization and oscillation due to d-electron rearrangement.
Conclusions:
- The Q2D-GGA functional is a reliable tool for studying quasi-2D systems.
- The findings advance the understanding of electronic structure in transition metal surfaces.
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