Consideration of the validity of the 14 valence electron rule for semiconducting chimney-ladder phase compounds
作者： Y. Imai , A. Watanabe
DOI: 10.1016/J.INTERMET.2004.08.010
关键词: Electronic structure 、 Valence electron 、 Phase (matter) 、 Fermi level 、 Materials science 、 Semiconductor 、 Chimney 、 Atomic physics 、 Metal 、 Band gap 、 Condensed matter physics
摘要: Abstract Electronic structure calculations for compounds known as Nowotny chimney-ladder (CL) phases have been performed to ascertain an empirical rule that CL with a valence electron concentration (VEC) of 14 are semiconductors. RuGa2 and RuAl2 which TiSi2-type structure, prototype the phase, VEC value indirect-gap semiconductors estimated band gaps 0.235 0.20 eV, respectively. Ru2Si3 Ru2Ge3 VEC=14 predicted be direct-gap but gap decrease in heavier elements results closure Ru2Sn3. Ir3Ga5 Ir4Ge5 will metallic or semimetallic though their values 14. The Fermi level Mn11Si19, whose is slightly smaller than 14, located just before seems not inconsistent p-type semiconducting behavior. levels Rh10Ga17 Rh17Ge22 VECs exceed past gap. Cr11Gei19 Mo13Ge23, would metallic. These show above rather good criterion exploration phase always
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