Ab Initio Construction of Magnetic Phase Diagrams in Alloys: The Case of Fe(1-x)Mn(x)Pt.

The Mn effect on magnetic structure of FeMn-B amorphous metals

Fe-rich Fe-B amorphous metals exhibit approximately collinear magnetic structure. When a certain amount of Fe atoms are replaced with Mn, the magnetic structure of the alloys is found to become non-collinear. We performed electronic structure calculations using the locally selfconsistent multiple scattering (LSMS) method for supercell samples generated by ab initio molecular dynamics simulation...

PERFORMANCE OF AB, ALLOYS FOR HYDROGEN STORAGE AND HYDRIDE ELECTRODES

Two types of hydride electxodes are potential candidates to replace the Cd elecsode in NilCd batteries, One is of the A type where A is a rare earth metal or mixture thereof, and B is the transition metal. The other is commonly referred to as A type. A , type alloys with partial substitution of the B element in A type hydride material (Ovonic) with Co, Mn, Al, and Fe were studied (A compo...

Ab Initio Construction of Magnetic Phase Diagrams in Alloys: The Case of Fe1â‹TMxMnxPt

Ab-Initio Study of Optical and Magnetic Properties of Tungsten Disulfide

In this research, the optical properties of tungsten disulfide including dielectric function, the static refractive index, the imaginary part of the dielectric function, optical band gap, energy loss spectrum and its magnetic properties have been studied. Calculations have been done by using Quantum Espresso package which is based on density functional theory and pseudo-potential technique. The...

Ab Initio Investigations of Iron-Based Martensitic Systems

We apply a full-potential first-principles method to investigate the electronic-structure and elastic features of pure iron and ordered transition metal systems like Fe-Ni and Fe-Mn. The martensitic phase transformations in these compounds mainly depend on the properties of iron. Therefore the phase diagram of iron has been studied in detail in view of structural transformations and magnetic or...