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Articles

Effect of C and H contamination on the MgO surface properties studied using the first-principles method

Pages 97-102 | Received 27 May 2013, Accepted 23 Jul 2013, Published online: 16 Aug 2013

Figures & data

Figure 1. Firing voltage Vf, sustain voltage Vs, and memory coefficient MC of the MgO films as a function of the aging temperatures of the substrate Citation4.

Figure 1. Firing voltage Vf, sustain voltage Vs, and memory coefficient MC of the MgO films as a function of the aging temperatures of the substrate Citation4.

Figure 2. XPS wide-scan spectra of the MgO films at three different aging temperatures: (a) 25°C; (b) 100°C; and (c) 150°C Citation4.

Figure 2. XPS wide-scan spectra of the MgO films at three different aging temperatures: (a) 25°C; (b) 100°C; and (c) 150°C Citation4.

Figure 3. XPS O1s narrow-scan spectra of the MgO films at three different aging temperatures (25°C, 100°C, and 150°C) compared with the pre-aging sample (As-dep) Citation4.

Figure 3. XPS O1s narrow-scan spectra of the MgO films at three different aging temperatures (25°C, 100°C, and 150°C) compared with the pre-aging sample (As-dep) Citation4.

Figure 4. Supercell structure for the MgO (100) surface model with seven atomic layers. The light-colored (green) ball is Mg, and the dark-colored (red) one is O. The thickness of the vacuum slab was set to 12.9 Å (color online).

Figure 4. Supercell structure for the MgO (100) surface model with seven atomic layers. The light-colored (green) ball is Mg, and the dark-colored (red) one is O. The thickness of the vacuum slab was set to 12.9 Å (color online).

Figure 5. DOSs of the (a) bulk MgO crystal Citation7 and (b) clean MgO (100) surface without contaminations in full scale.

Figure 5. DOSs of the (a) bulk MgO crystal Citation7 and (b) clean MgO (100) surface without contaminations in full scale.

Figure 6. PDOS of the C-adsorbed MgO (100) surface: (a) C-adsorbed first layer; (b) bulk-like fourth layer; and (c) clean surface of the seventh layer.

Figure 6. PDOS of the C-adsorbed MgO (100) surface: (a) C-adsorbed first layer; (b) bulk-like fourth layer; and (c) clean surface of the seventh layer.

Figure 7. PDOS of the H-adsorbed MgO (100) surface: (a) H-adsorbed first layer; (b) bulk-like fourth layer; and (c) clean surface of the seventh layer.

Figure 7. PDOS of the H-adsorbed MgO (100) surface: (a) H-adsorbed first layer; (b) bulk-like fourth layer; and (c) clean surface of the seventh layer.

Figure 8. Geometry-optimized atomic structure of the (a) C- and (b) H-adsorbed MgO (100) surfaces (color online).

Figure 8. Geometry-optimized atomic structure of the (a) C- and (b) H-adsorbed MgO (100) surfaces (color online).

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