Structural, electronic, and optical properties ofNiAl3: First-principles calculations
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 calculations of the structural, electronic, optical and elastic properties of the CuYS2 semiconductor.
The ternary semiconductor CuYS2 is studied by using the first-principles methods in the density functional theory (DFT) framework. The structural, electronic, optical and elastic properties were calculated at the ambient and elevated hydrostatic pressures. The compound was shown to have an indirect band gap of about 1.342/1.389 eV (in the generalized gradient and local density approximations, r...
متن کاملStructural, Electronic and Optical Properties of the Al2O3 Doped SiO2: First Principles Calculations
The doping effects of Al2O3 on SiO2 ( -cristobalite) have been studied by first principles calculations, with emphasis on the structural, electronic and optical properties. Compared to pure SiO2 crystal, the electronic density of states (DOS) of the Al2O3 doped SiO2 show significant changes. The electron energy states corresponding to the newly emerged sharp DOS peaks are found to exhibit local...
متن کاملFirst-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase
In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...
متن کاملFirst principles calculations of the structural, electronic and vibrational properties of the clathrates Ba8Al16Ge30 and Ba8Al16Si30
We have studied the structural, electronic and vibrational properties of the clathrates Ba8Al16Ge30 and Ba8Al16Si30 using the local density approximation (LDA). The equilibrium structures that we have obtained for these materials show that the Si-containing compound Ba8Al16Si30 is energetically more stable than its Ge counterpart Ba8Al16Ge30 by −0.38 eV per atom. We also find that Ba8Al16Si30 i...
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: 2006
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.74.014209