Structural and electronic properties ofSrFeO2from first principles
نویسندگان
چکیده
منابع مشابه
Structural, electronic, and optical properties of NiAl3: First-principles calculations
We report ab initio density-functional calculations of the structural, electronic, and optical properties of NiAl3, using the full-potential linearized augmented plane wave method within the generalized gradient approximation to the exchange-correlation potential. The D011 structure is found to be energetically favorable over both the cubic L12 and A15 phases. The density of states around the F...
متن کاملFirst-principles study of electronic and structural properties of CuO
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard-based corrective functional, we uncover an orbitally ordered insulating ground state for the cubic phase of this material, which was expected but, to the best of our knowledge, was not found in the literature. Th...
متن کاملStructure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods
The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...
متن کاملFirst - principles study of the structural , electronic ,
To cite this version: Connétable, Damien and Thomas, O. First-principles study of the structural, electronic, vibrational, and elastic properties of orthorhombic NiSi. (2009) Physical Review B (PRB), vol. 79 (n° 9). ISSN 1098-0121 Open Archive Toulouse Archive Ouverte (OATAO) OATAO is an open access repository that collects the work of Toulouse researchers and makes it freely available over the...
متن کاملStructure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods
The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2008
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.78.115101