Surface modelling on heavy atom crystalline compounds: HfO2 and UO2 fluorite structures
Source abstract
Abstract
Abstract The study of the bulk and surface properties of cubic (fluorite structure) HfO 2 and UO 2 was performed using the hybrid Hartree–Fock density functional theory linear combination of atomic orbitals simulations via the CRYSTAL06 computer code. The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core–valence interactions. The influence of relativistic effects on the structure and properties of the systems was studied. It was found that surface properties of Mott–Hubbard dielectric UO 2 differ from those found for other metal oxides with the closed-shell configuration of d -electrons.
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Research context
OpenAlex topics: Nuclear Materials and Properties · Radioactive element chemistry and processing · Nuclear materials and radiation effects
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (47)
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1. Perdew · Phys Rev Lett · 1997 · 78 · 139610.1103/PhysRevLett.78.1396 ↗
2. Perdew · J Chem Phys · 1996 · 105 · 998210.1063/1.472933 ↗
3. Ernzerhof · J Chem Phys · 1999 · 110 · 502910.1063/1.478401 ↗
4. Kuechle · J Chem Phys · 1994 · 100 · 753510.1063/1.466847 ↗
5. Batista · J Chem Phys · 2004 · 121 · 214410.1063/1.1768518 ↗
6. Malli · J Chem Phys · 1996 · 104 · 101210.1063/1.470825 ↗
7. Martensson · J Chem Phys · 1984 · 80 · 545810.1063/1.446654 ↗
8. Compton · J Chem Phys · 1977 · 66 · 447810.1063/1.433699 ↗
9. Beauchamp · J Chem Phys · 1976 · 64 · 928
10. Galkin · Russ Chem Rev · 1971 · 40 · 15410.1070/RC1971v040n02ABEH001902 ↗
11. De Jong · Int J Quant Chem · 1996 · 58 · 20310.1002/(SICI)1097-461X(1996)58:2<203::AID-QUA9>3.0.CO;2-1 ↗
12. Dovesi R, et al. CRYSTAL06 User’s manual. University of Torino, Torino; 2006.
13. Andrae · Theo Chim Acta · 1990 · 77 · 12310.1007/BF01114537 ↗
14. Dolg M, Stoll H, Preuss H, et al. ECP pseudopotentials. Institute for Theoretical Chemistry, University of Stuttgart; 2008. URL: http://www.theochem.uni-stuttgart.de.
15. Becke · J Chem Phys · 1993 · 98 · 564810.1063/1.464913 ↗
16. Perdew · Phys Rev B · 1992 · 45 · 1324410.1103/PhysRevB.45.13244 ↗
17. Bredow · Phys Status Solidi B · 2006 · 243 · R1010.1002/pssb.200541403 ↗
18. Monkhorst · Phys Rev B · 1976 · 13 · 518810.1103/PhysRevB.13.5188 ↗
19. Tomaszewski PE. Golden book of phase transitions, vol. 1. Wroclaw; 2002. p.1–123.
20. Lowther · Phys Rev B · 1999 · 60 · 1448510.1103/PhysRevB.60.14485 ↗
21. Jaffe · Phys Rev B · 2005 · 72 · 14410710.1103/PhysRevB.72.144107 ↗
22. Kang · Phys Rev B · 2003 · 68 · 05410610.1103/PhysRevB.68.054106 ↗
23. Terki · Comp Mater Sci · 2005 · 33 · 4410.1016/j.commatsci.2004.12.059 ↗
24. Yun · Nucl Eng Technol · 2005 · 37 · 293
25. Janeczek · J Nucl Mater · 1992 · 190 · 12810.1016/0022-3115(92)90082-V ↗
26. Pujol · J Nucl Mater · 2004 · 324 · 18910.1016/j.jnucmat.2003.10.002 ↗
27. Lim · Appl Phys · 2002 · 91 · 450010.1063/1.1456246 ↗
28. Gurvich LV, Veits IV, et al. Thermodynamic properties of individual substances. In: Glushko VP, editor. Nauka, Moscow; 1978.
29. Cox · Phys Rev B · 1987 · 35 · 576110.1103/PhysRevB.35.5761 ↗
30. Jollet · J Phys Condens Matter · 1997 · 9 · 939310.1088/0953-8984/9/43/022 ↗
31. Kotani · Prog Theo Phys Suppl · 1992 · 108 · 11710.1143/PTPS.108.117 ↗
32. Caciuffo · Phys Rev B · 1999 · 59 · 1389210.1103/PhysRevB.59.13892 ↗
33. Kudin · Phys Rev Lett · 2002 · 89 · 26640210.1103/PhysRevLett.89.266402 ↗
34. Prodan · Phys Rev B · 2006 · 73 · 04510410.1103/PhysRevB.73.045104 ↗
35. Boettger · Int J Quant Chem · 2000 · 80 · 82410.1002/1097-461X(2000)80:4/5<824::AID-QUA30>3.0.CO;2-Z ↗
36. Maehira · J Magn Magn Mater · 2007 · 310 · 75410.1016/j.jmmm.2006.10.127 ↗
37. Dudarev · Micron · 2000 · 31 · 36310.1016/S0968-4328(99)00115-8 ↗
38. Skomurski · Am Mineralogist · 2006 · 91 · 176110.2138/am.2006.2180 ↗
39. Baer · Solid State Commun · 1980 · 33 · 88510.1016/0038-1098(80)91210-7 ↗
40. de Leeuw · Surf Sci · 2000 · 452 · 910.1016/S0039-6028(00)00288-0 ↗
41. Christensen · Phys Rev B · 1998 · 58 · 805010.1103/PhysRevB.58.8050 ↗
42. Gennard · J Phys Chem B · 1999 · 103 · 1015810.1021/jp9913923 ↗
43. Mukhopadhyay · Chem Mater · 2006 · 18 · 339710.1021/cm060679r ↗
44. Iskandarova · Microelectron Eng · 2003 · 69 · 58710.1016/S0167-9317(03)00350-2 ↗
45. Boettger · Int J Quant Chem · 2002 · 90 · 147010.1002/qua.10350 ↗
46. Evarestov · Surf Sci · 2007 · 601 · 184410.1016/j.susc.2007.02.010 ↗
47. Roy · J Comp Chem · 2008 · 29 · 238810.1002/jcc.21036 ↗