Ab initio study of the electronic structure and elastic properties of Al5C3N
摘要
We investigate the electronic structure,chemical bonding and elastic properties of the hexagonal aluminum car-bonitride,Al 5 C 3 N,by ab initio calculations.Al 5 C 3 N is a semiconductor with a narrow indirect gap of 0.81 eV.The valence bands below the Fermi level (E F) originate from the hybridized Al p-C p and Al p-N p states.The calculated bulk and Young’s moduli are 201 GPa and 292 GPa,which are slightly lower than those of Ti 3 SiC 2.The values of the bulk-to-shear-modulus and bulk-modulus-to-c 44 are 1.73 and 1.97,respectively,which are higher than those of Ti 2 AlC and Ti 2 AlN,indicating that Al 5 C 3 N is a ductile ceramic.
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徐学文, 胡龙, 宇霄, 等. Ab initio study of the electronic structure and elastic properties of Al5C3N[J]. Acta Scientiarum Naturalium Universitatis Sunyatseni, 2011.
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