Electronic structure ofPd3Fe: Ordered phase

Model of Electronic Structure and Superconductivity in Orbitally Ordered FeSe.

We provide a band structure with low-energy properties consistent with recent photoemission and quantum oscillation measurements on FeSe, assuming mean-field-like site- and/or bond-centered ferro-orbital ordering at the structural transition. We show how the resulting model provides a consistent explanation of the temperature dependence of the measured Knight shift and the spin-relaxation rate....

First-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...

Investigation of the electronic structure of the charge-ordered phase in epitaxial and polycrystalline La1−xCaxMnO3 (x=0.55,0.67) perovskite manganites

An Iridatropylium Cation: Investigation of Electronic Structure

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

Electronic Structure and Mechanical Properties of 20 Max Phase Compounds

A relatively new class of transition metal layered compounds Mn+1AXn, (MAX phases) where M is an early transition metal, A a group A element most likely Al, and X is C or N with n = 1, 2, 3 or 4. Due to their unique structural arrangements and directional bonding, these ternary compounds possess some very outstanding mechanical and chemical properties such as damageresistance, oxidation resista...