New ultrasoft pseudopotentials for the study of silicates. - STFC's ...
New ultrasoft pseudopotentials for the study of silicates. - STFC's ...
New ultrasoft pseudopotentials for the study of silicates. - STFC's ...
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Table 10: Test <strong>of</strong> <strong>the</strong> new USP <strong>for</strong> Al. Comparison among different <strong>the</strong>oretical calculationson α-Alumina.Method Expt. LDA LDA AE-HF AE-HF PZ AE-HF PW91 GGA GGA GGA AE-GGAa (Å) 5.1284 5.123 5.091 5.1170 5.0391 5.0026 5.0732 5.1090 5.2070 5.1484α (deg) 55.28 55.20 55.33 55.31 55.38 55.44 55.17 55.28 55.36 55.31Al (u) 0.3520 0.3522 0.3538 0.3521 0.3520 0.3525 0.3521 0.3528 0.3527 0.3516O (v) 0.5560 0.5562 0.5555 0.5562 0.5555 0.5554 0.5576 0.5569 0.5557 0.5681Al-O (1) 1.850 1.827 1.815 1.830 1.842 1.883 1.864Al-O (2) 1.966 1.933 1.921 1.952 1.971 2.005 1.976E c (eV) 1100. 400. 400. 400.PP NC(TM) US a MSI US b LDA US c GGAk-p. 8 6 6 6 4Ref. [24] [25] [26] [27] [27] [27] da Al-USP from MSI libraryb <strong>New</strong> Al-USP generated with <strong>the</strong> AE-LDA atomic solutionc <strong>New</strong> Al-USP generated with <strong>the</strong> AE-GGA atomic solutiond Present work20
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