Abstract
To study the origin of negative thermal expansion effects near the superconducting transition temperature TC in MgB2, low-temperature high-energy synchrotron radiation x-ray diffraction was used to probe the charge redistribution near the boron atoms. Our results reveal that the in-plane hole-distribution of B− hops through the direct orbital overlap of Mg2+ along the c-axis at 50 K and is re-distributed out-of-plane. This study shows that the out-of-plane π-hole distribution plays a dominant role in the possible origin of superconductivity and negative thermal effects in MgB2.
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