Related papers: Phase stability analysis in Fe-Pt and Co-Pt alloy …
A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…
We have studied the magnetic layer thickness dependence of the orbital magnetic moment in magnetic heterostructures to identify contributions from interfaces. Three different heterostructures, Ta/CoFeB/MgO, Pt/Co/AlO$_x$ and Pt/Co/Pt, which…
Using quantum mechanical perturbation theory (PT) we analyze how the energy of perturbation of different orders is renormalized in solids. We test the validity of PT analysis by considering a specific case of spin-orbit coupling as a…
By means of Monte Carlo simulation with local spin update Metropolis algorithm, we have elucidated non-equilibrium phase transition properties and stationary-state treatment of a disordered binary ferromagnetic alloy of the type…
The origin of the phase stability of 18$R$ Mg-Zn-Y alloys with a long-period stacking order (LPSO) is studied using first-principles calculations. We calculate the heat of formation as a function of the number of Zn vacancies to discuss the…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
Recent experiments in metallic solid solutions have revealed interesting correlations between static pair-displacements and the ordering behavior of these alloys. This paper discusses a simple theoretical model which successfully explains…
Initial powder mixtures of Cu, Fe and Co are exposed to severe plastic deformation by high-pressure torsion to prepare solid solutions. A broad range of compositions is investigated, whereas this study aims at the synthesis of soft magnetic…
The Fe$_5$PB$_2$ compound offers tunable magnetic properties via the possibility of various combinations of substitutions on the Fe and P-sites. Here, we present a combined computational and experimental study of the magnetic properties of…
Electronic structure calculations are used to examine the magnetic properties of Fe$_2$P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is…
We show that quantum correlations induced by electron-electron interactions in the presence of random impurity scattering can play an important role in the thermal stabilization of amorphous Hume-Rothery systems: When there is strong…
Crystal growth experiments (micro-pulling down or Czochralski methods, respectively) and DTA/TG measurements with Fe2+ containing olivines (fayalite--forsterite solid solution) and with FeO (wustite) are performed. For both substances the…
We have reported a systematic shell model description of the experimental Gamow-Teller transition strength for $^{44}$Sc $\rightarrow$ $^{44}$Ca, $^{45}$Ti $\rightarrow$ $^{45}$Sc, $^{48}$Ti $\rightarrow$ $^{48}$V, $^{66}$Co $\rightarrow$…
Physical processes evolving in both time and space are often modeled using Partial Differential Equations (PDEs). Recently, it has been shown how stability analysis and control of coupled PDEs in a single spatial variable can be more…
Interactions of Poly (Ethylene Oxide) [PEO] and gamma irradiation of variable doses (1-30 kGy) on the thermal, crystalline and structural properties are investigated using DSC and FTIR technique. Two states of PEO, viz. powder (P-S-series)…
We present numerical results of a model calculation for the 3He bilayer system, which captures the interplay between fast and slow dynamics of the different layers and incorporates an independent scale for the three body ring exchange. By…
We discuss the quantum simulation of symmetry-protected topological (SPT) states for interacting fermions in quasi-one-dimensional gases of alkaline-earth-like atoms such as $^{173}$Yb. Taking advantage of the separation of orbital and…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…
We describe implementation and analysis of a first-principles theory, derived in an earlier work, for the leading terms in an expansion of a Gibbs free energy of a multi-component alloy in terms of order parameters that characterize…