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chloewqq

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[交流] 半导体能带计算成金属已有3人参与

之前用vasp跑过尖晶石GeZn2O4的能带，算出来带隙是1.2左右，最近用castep重跑gga pbe计算发现计算出来成了金属，求助各位大佬。
目前需要计算的一批尖晶石化学式，用Castep跑的都算出来是金属，不知道怎么办

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Optoelectronic Response of GeZn2O4 through the Modified Becke—Johnson Potential
Ahmad Iftikhar1, Amin B.2, Maqbool M.3, Muhammad S.2, Murtaza G.4, Ali S.5 and Noor N. A.5

2012 Chinese Physical Society and IOP Publishing Ltd
Chinese Physics Letters, Volume 29, Number 9
Citation Ahmad Iftikhar et al 2012 Chinese Phys. Lett. 29 097102
Abstract
A first-principles technique capable of describing the nearly excited states of semiconductors and insulators, namely the modified Becke—Johnson (mBJ) potential approximation, is used to investigate the electronic band structure and optical properties of spinel oxides: GeZn2O4. The predicted band gaps using the mBJ approximation are significantly more accurate than the proposed previous theoretical work using the common LDA and GGA. Band gap dependent optical parameters, like the dielectric constant, index of refraction, reflectivity and optical conductivity are calculated and analyzed. The results from the dielectric constant shows that the numerical value of the static dielectric, after dropping constantly, becomes less than zero and the material exhibits metallic behavior. The refractive index also drops below unity for photons higher than 18 eV, which indicates that the velocities of incident photons are greater than the velocity of light. However, these phenomena can be explained by the fact that a signal must be transmitted as a wave packet rather than a monochromatic wave. This comprehensive theoretical study of the optoelectronic properties predicts that these materials can effectively be used in optical devices.