منابع مشابه
First - principle study of Au
The geometries, stabilities, electronic, and magnetic properties of AunScm (n= 1–7, m=1,2) clusters have been systematically investigated by density functional theory. It is shown that the most stable structures of AunSc (n=1–7) clusters favor planar structure and Sc atom is prone to occupy the center site of Au atoms ring. For AunSc2 clusters, the 3d configurations become the lowest energy str...
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to explore the idea the investingation proposed, aimed at finding whether the performances of the population of iranians students studying english in an efl context are consistent in l1 and l2 writing taks and whether there is a cross-linguistic transfer in this respect. in this regard the subjects were instructed to write four compositions-two in english and two in farsi-which consisted of an ...
15 صفحه اولFirst Principle Study of MC (M= Al, Ga, and In) at Equilibrium and under Negative Stress
The electronic and magnetic properties of the hypothetical compounds of MC (M=Al, Ga and In) are investigated by using first-principle calculations and pseudopotential plane wave self-consistent field method based on density functional theory. In order to find the most stable phase of MC (M=Al, Ga and In), we study them in zinc-blende (ZB), rocksalt (RS), wurtzite and NiAs crystal structures. W...
متن کاملAb initio (first principle) material modeling study on Lio adsorbed by palladium-cobalt (PdCo) nanoparticles
PdCo subnanoalloys have been commonly used as a catalytic material in some important chemicalreactions, involving in fisher-tropsch reactions, and oxygen reduction reactions. In terms ofunderstanding the role of catalysis, these smallest bimetallic nanoparticles provide the simplestprototypes of Pd-Co bimetallic catalysts for different compositions. In this study, the effect o...
متن کاملElectronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study
We have investigated structure and electronic properties of Au and Si liner chains using the firstprinciplesplane wave pseudopotential method. The transport properties and conductance of these twoliner chains are studied using Landauer approaches based on density functional theory (DFT). Weobtain density of states and band gap using Kohn-Sham and Wannier functions as well as quantumconductivity...
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ژورنال
عنوان ژورنال: Himalayan Physics
سال: 2019
ISSN: 2542-2545
DOI: 10.3126/hp.v8i0.29942