Chemicals and Chemistry
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New findings reported from Hunan University describe advances in physics
June 4th, 2010
According to recent research from Changsha, People's Republic of China, "The electronic structures and ferroelectric properties of barium fluoride BaZnF(4)were investigated by employing ab initio calculations based on the density-functional theory within generalized gradient approximation. We discussed the possible origin of ferroelectricity of BaZnF4 by the analysis of Born effective charges, orbital-resolved density of states, and distribution of charge density."
"The results show that the barium and fluorine atoms are very important polarization unity. The calculated spontaneous polarization of 14.2 mu C/cm(2) by using Berry-phase approach is reasonable agreement with...
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Source: Chemicals and Chemistry (2010-06-04)