1ST-PRINCIPLES TOTAL-ENERGY CALCULATION OF GALLIUM NITRIDE

Article

关键词: BAND STRUCTURES;    GAN;    PSEUDOPOTENTIALS;    SEMICONDUCTORS;    METALS;   

DOI  :  10.1103/PhysRevB.45.1159

来源: SCIE

【 摘 要 】

A first-principles total-energy calculation is performed on gallium nitride (GaN). The equilibrium lattice parameters, the bulk modulus, and the cohesive energy of GaN in the wurtzite structure is calculated and compared with experimental values. In our calculation, the ground state of GaN is a zinc-blende structure, and the difference between these two phases is around 1.4 mRy.

【 授权许可】

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