First-principles study and electronic structures of Mn-doped ultrathin ZnO nanofilms

作     者：E.Salmani A.Benyoussef H.Ez-Zahraouy E.H.Saidi O.Mounkachi 

作者机构：LMPHE(URAC 12)Departement de PhysiqueFacult'e des SciencesUniversit'e Mohammed V-AgdalRabatMorocco LPHEDepartement de PhysiqueFacult'e des SciencesUniversit'e Mohammed V-AgdalRabatMorocco Institute of Nanomaterials and NanotechnologyMAScIRRabatMorocco 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2012年第21卷第10期

页      面：362-368页

核心收录：

学科分类：08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：We thank professor Hisazumi Akai for fruitful dis- cussion and for providing us with his KKR-CPA band structure calculation package (MACHIKANEYAMA- 2000). LMPHE"Unit6de Recherche Associ~e au CNRST (URAC)" 

主　　题：ultra thin film ZnO ab initio electronic structure magnetic properties effective field theory 

摘      要：The first-principles density functional calculation is used to investigate the electronic structures and magnetic properties of Mn-doped and N-co-doped ZnO *** band structure calculation shows that the band gaps of ZnO films with 2,4,and 6 layers are larger than the band gap of the bulk with wurtzite structure and decrease with the increase of film ***,the four-layer ZnO nanofilms exhibit ferromagnetic phases for Mn concentrations less than 24% and 12% for Mn-doping performed in the whole layers and two layers of the film respectively,while they exhibit spin glass phases for higher Mn *** is also found,on the one hand,that the spin glass phase turns into the ferromagnetic one,with the substitution of nitrogen atoms for oxygen atoms,for nitrogen concentrations higher than 16% and 5% for Mn-doping performed in the whole layers and two layers of the film *** the other hand,the spin-glass state is more stable for ZnO bulk containing 5% of Mn impurities,while the ferromagnetic phase is stable by introducing the p-type carriers into the bulk ***,it is shown that using the effective field theory for ferromagnetic system,the Curie temperature is close to the room temperature for the undamped Ruderman-Kittel-Kasuya-Yoshida（RKKY） interaction.