Ab initio Calculation of Valence-band Offsets for Lattice-matched Heterojunctions

Abstract

【中文摘要】 <正> In the light of our previous result that the average bond energy E_h valuelines up across heterojunction interfaces,in this paper,the valence-band offsets in ten hete-rojunctions have been calculated using the E_h as a reference level with the LMTO-ASAband-structure method.The calculated results are in excellent agreement with those fromthe more elaborate first-principles self-consistent interface calculations.As the presentmethod requires by far the smaller computational effort,it is very convenient fo... 【英文摘要】 In the light of our previous result that the average bond energy E_h value lines up across heterojunction interfaces,in this paper,the valence-band offsets in ten hete- rojunctions have been calculated using the E_h as a reference level with the LMTO-ASA band-structure method.The calculated results are in excellent agreement with those from the more elaborate first-principles self-consistent interface calculations.As the present method requires by far the smaller computational effort,it is very convenient f...