Access the full text.
Sign up today, get unlimited access with DeepDyve Pro!
semiconductor properties. This also makes studies on Nh attractive. We performed an ab initio computational study of its electronic structure adopting the local density and generalized gradient approximations ...
Experimental and First - Principles Thermoelectric studies of Bulk ZnO 1 1 2 2 Hashir P , P.P Pradyumnan , Aadil Fayaz Wani , Kulwinder Kaur Department of Physics, University of Calicut, Calicut, 673635, India ...
to the experimental study and provides guidance for optimizing the electrochemical performance of LiCoO . Keywords First principles · LiCoO · Defect chemistry · Electronic structure Introduction due to high operating ...
—The crystal structure and electronic properties of the samarium gallium digermanate SmGaGe2O7 have been studied for the first time using first principles quantum-mechanical methods. The lattice ...
. Phys. A (2015) 118:1145–1152 DOI 10.1007/s00339-014-8930-1 Structural , electronic , and elastic properties of CuFeS : first- principles study • • • Meng Zhou Xiang Gao Yan Cheng Xiangrong Chen Lingcang Cai ...
leading to the experimental determination of the system as Cmc 21 can be explained by crystal symmetry, energetics among the ordered models, and configurational entropy effect. The electronic structure ...
quantitative theoretical prediction of the electronic and optical properties of ZnF2 compound, and it still awaits experimental confirmation. Chin. Phys. B Vol. 23, No. 7 (2014) 077102 First - principles study ...
or P4/nmm structure , and we used experimental value of lattice parameters a and c. We found that superconducting transition temperature (Tc) of FeSe increases sensitively under pressure. We concluded ...
. In this paper, we explore the possibility of bandgap tuning in one of the family member of this family GeSe by using isoelectronic Pb doping. Our study is first principles based electronic structure calculations ...
The lattice and electronic structure of beryllium doped zinc oxide (BexZn1-xO) ternary mixed crystal are studied by the first - principle calculations within the framework of the density functional ...
Access the full text.
Sign up today, get unlimited access with DeepDyve Pro!