（1）TB-mBJ-GGA为什么能够精确带隙 （2）这种泛函与LDA和GGA最主要的区别在哪?这三种泛函，该如何...
The electronic energy density of states (DOS) is calculated using the mBJ-GGA (modified Becke Johnson-Generalized Gradient Approximation) in order to identify the electronic states contributing to the electronic structure of the valence band as function of energy. The theoretical results are validated...
摘要 采用基于密度泛函理论的全势线性缀加平面波方法,分别采用GGA和GGA+mBJ为交换关联势,对铜掺杂在稳定的六角纤锌矿结构氧化锌的电子结构和磁性进行了计算.由GGA计算得到的电子结构表明铜掺杂氧化锌是半金属材料,而GGA+...展开更多 Using the full potential linearized augment plane wave method with the ...
Recently, other functionals from the meta-generalized gradient approximation (meta-GGA) class have been used extensively to calculate the electronic properties of solids. In particular, band gaps can be accurately evaluated with the modified Becke-Johnson (MBJ) potential, and relaxed atomic structures ...
First principle study of vanadium doped ZnS: Structural, electronic, elastic, magnetic and optical properties using mBJ approximation Vanadium doped ZnSFirst principle studyFP-LAPW plus lomBJ-GGAHalf-metallic ferromagnetismThe structural, electronic, magnetic, mechanical a... Mahmood,Q.,Hussain,... -...
Electronic and magnetic properties are studied under GGA-PBE scheme. Further, it is improvised using TB-mBJ potential in exchange鈥揷orrelation terms and delivered good results. The integer-valued total magnetic moment of 3渭 B in all cases signifies the half metallicity in reported compounds. ...
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（1）TB-mBJ-GGA为什么能够精确带隙 （2）这种泛函与LDA和GGA最主要的区别在哪?这三种泛函，该如何...