First-principles study of wurtzite-structure MnO
نویسندگان
چکیده
منابع مشابه
2 4 N ov 2 00 3 A first - principles study of wurtzite - structure MnO
We present results of a density functional theory study of MnO in the wurtzite structure. Our motivation is provided by recent experiments reporting ferromagnetism in Mn-doped wurtzite-structure ZnO. We find that wurtzite MnO a) is not strongly energetically disfavored compared with the ground state rocksalt MnO, b) shows strong magneto-structural coupling and c) has a piezoelectric response th...
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متن کاملFirst-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface
First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2004
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.70.205104