闪锌矿和纤锌矿结构GaN静态性质计算

The Static Properties Calculation of GaN in Zine-blende and Wurtzie Structures

闪锌矿和纤锌矿结构ＧａＮ静态性质计算何国敏，郑永梅，王仁智（物理学系）ＧａＮ是宽禁带血一Ｖ族化合物半导体，兼有闪锌矿（立方）和纤锌矿（六角）两种结构，它们在短波光电器件（如蓝色、紫色发光二极管和近紫外短波激光器）、微波半导体器件和大功率、耐高温器件中...

The ab-initio LMTO-ASA method with local density approximation has been used to calculate the static properties of GaN in zinc-blende and wurtzite structures,including equilibrium lattice constant a, cohesive energy Ecoh, the bulk modulus B and its pressure derivative B'. Because of dealing with d-states and the empty sphere differently in zinc-blende and wurtzite structures, re spectively, different calculation schemes were used to find their influence on the results. Thus the reasonable calculation schemes were obtained and the calculation results agree very well with the experiment values.