Comparison of trigonal B2O3 structures with high and low space-group symmetry
作者： Mazharul M. Islam , Thomas Bredow , Christian Minot
DOI: 10.1016/J.CPLETT.2005.11.037
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摘要: Abstract The geometrical, energetic and electronic properties of the low-pressure trigonal phase B2O3 are studied theoretically at density functional theory level. Different methods types basis sets used corresponding results compared for two previously proposed structures with space group symmetries P3121 P31. Based on comparison calculated experimental structure parameters, lattice energies structures, it is concluded that ground-state has symmetry. This in agreement a recent analysis spectroscopic data.
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