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Volumn 73, Issue 22, 2006, Pages

Stability of alkali-metal oxides as a function of pressure: Theoretical calculations

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EID: 33745496128     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.224114     Document Type: Article
Times cited : (46)

References (95)
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    • E-PRBMDO-73-010622 for additional tables and figures. Tables 1-10 show structural data, bulk moduli, and energies of the selected structure candidates for Li2 O, Na2 O, K2 O, Rb2 O, and Cs2 O. Figure 1 shows local optimization results using the HF method for 41 structure candidates in Li2 O. Figures 2-11 show results of local optimization using Hartree-Fock and DFT-B3LYP Hamiltonians for Li2 O, Na2 O, K2 O, Rb2 O, and Cs2 O. The document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage
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