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Showing 2012 · cond-mat.mtrl-sciShow all
2 papers · 2 filters
cond-mat.mtrl-sci2012★ 57 cited
First-Principles Determination of the Structure of Magnesium Borohydride
Xiang-Feng Zhou, Artem R. Oganov, Guang-Rui Qian +1
The energy landscape of Mg(BH4)2 under pressure is explored by ab initio evolutionary calculations. Two new tetragonal structures, with space groups P-4 and I41/acd are predicted t…
cond-mat.mtrl-sci2012★ 7 cited
Ab initio calculation of the local magnetic moment in titanium doped zinc oxide with a corrected-band-gap scheme
Bin Shao, Hong Liu, Jian Wu +1
The local magnetic moment of Ti:ZnO is calculated from first principles by using the corrected-band-gap scheme (CBGS). The results shows that the system is magnetic with the magnet…