相关论文: Structural ${\gamma\textrm{-}\varepsilon}$ phase t…
A method for the calculations of the Gilbert damping parameter $\alpha$ is presented, which based on the linear response formalism, has been implemented within the fully relativistic Korringa-Kohn-Rostoker band structure method in…
We explore quantum-thermodynamic effects in a phosphorous (P)-doped graphene monolayer subjected to biaxial tensile strain. Introducing substitutional P atoms in the graphene lattice generates a tunable spin magnetic moment controlled by…
We study the level-statistics of a disordered system undergoing the Anderson type metal-insulator transition. The disordered Hamiltonian is a sparse random matrix in the site representation and the statistics is obtained by taking an…
Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computation of the sensitivity of a transition to…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
We have studied the changes in the electronic structure and the superconducting transition temperature T_c of Mg(B_{1-x}C_{x})_{2} alloys as a function of x with 0\leq x\leq 0.3. Our density-functional-based approach uses coherent-potential…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
We study energetic, magnetic, and electronic properties of diluted substitutional Mn-pairs on the reconstructed $(001)$ GaAs surfaces. The studies are based on first-principles calculations in the framework of the density functional theory.…
A giant magnetocaloric effect across the ferromagnetic (FM) to paramagnetic (PM) phase transition was observed in chemically synthesized Co2FeAl Heusler alloy nanoparticles with a mean diameter of 16 nm. In our previous report, we have…
We formulate the Dynamical Mean Field Approximation equations for the double-exchange system with quenched disorder for arbitrary relation between Hund exchange coupling and electron band width. Close to the ferromagnetic-paramagnetic…
A detailed study of the paramagnetic to ferromagnetic phase transition in the one-band Hubbard model in the presence of binary alloy disorder is presented. The influence of the disorder (with concentration $x$ and $1-x$ of the two alloy…
Transition metal dichalcogenide superlattices provide an exciting new platform for exploring and understanding a variety of phases of matter. The moir\'e continuum Hamiltonian, of two-dimensional jellium in a modulating potential, provides…
Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…
We study the magnetocaloric effect and critical behavior of Co$_2$Cr$_{1-x}$Mn$_x$Al ($x=$ 0.25, 0.5, 0.75) Heusler alloys across the ferromagnetic (FM) transition (T$_{\rm C}$). The Rietveld refinement of x-ray diffraction patterns exhibit…
We develop a microscopic theory to analyze the phase behaviour and compute correlation functions of dense assemblies of soft repulsive particles both at finite temperature, as in colloidal materials, and at vanishing temperature, a…
We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
Fe$_2$P alloys have been identified as promising candidates for magnetic refrigeration at room-temperature and for custom magnetostatic applications. The intent of this study is to accurately characterize the magnetic ground state of the…
The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound…