Related papers: Lattice relaxations in disordered Fe-based materia…
The frequency dependence of dielectric constant for composites of polyaniline (PANI) and multi-walled carbon nanotube (MWCNT) with different degree of functionalization is studied at low temperature (down to 4.2 K) and magnetic field (up to…
We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…
The strong boundary normalized condition of wavefunction for fully occupied semicore 3d orbitals leads the linear response DFT+U on such metal oxide to have an insurmountable obstacle in Hubbard U determination. We treated the orbital…
Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…
Magnetic properties of a single vacancy in graphene is a relevant and still unsolved problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while several calculations based on density…
Lattice structures composed of periodic solid frames and pores can be utilized in energy absorption applications due to their high specific strength and large deformation. However, these structures typically suffer from post-yield…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
We used temperature dependent high-resolution x-ray powder diffraction and magnetization measurements to investigate structural, magnetic and electronic degrees of freedom across the ferromagnetic magneto-elastic phase transition in…
Using first-principles calculations, the electronic and magnetic properties of orthorhombic BaFeO$_{3}$ (BFO) are investigated with local spin density approximation (LSDA). The calculations reveal that at the optimized lattice volume BFO…
The effect of long range dipole-dipole interactions on the thermal fluctuations of the magnetization of an assembly of single-domain ferromagnetic particles is considered. If orientational correlations between the particles are neglected,…
We employ the Green's function technique to investigate the vacancy-induced quasi-localized magnetic moment formation in mono-layer graphene starting with the Dirac Hamiltonian, which focuses on the {\pi}- orbitals only, involving the…
We use the Kondo lattice model to investigate the possibility of ferromagnetism and half-metallicity in local moment systems. Using the spectral density approach and making use of the fact that the spontaneous magnetization of local moment…
This review article summarizes recent lattice QCD results for $D$ and $D_s$ meson leptonic and semileptonic decays. Knowing the meson decay constants and semileptonic form factors from theory, one can extract CKM elements $V_{cd}$ and…
Monoclinic Y$_{0.7}$Er$_{0.3}$Fe$_2$D$_{4.2}$ compound exhibits unusual magnetic properties with different field induced magnetic transitions. The deuteride is ferrimagnetic at low temperature and the Er and Fe sublattices present magnetic…
In this study, we formulate a density functional theory (DFT) for systems of labeled particles, considering a two-dimensional bead-spring lattice with a magnetic dipole on every bead as a model for ferrogels. On the one hand, DFT has been…
Ultrafast magnetization dynamics are governed by energy flow between electronic, magnetic, and lattice degrees of freedom. A quantitative understanding of these dynamics must be based on a model that agrees with experimental results for all…
Since Br adsorption on Au(100) displays an incommensurate ordered phase, a lattice-gas treatment of the adlayer configurations is not reliable. We therefore use density functional theory slab calculations to determine the parameters…
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput efforts. This has prompted an explosion in exploration of…
We use first-principles density functional theory (DFT) calculations to investigate the ground state structures of both BaCeO_{3} (BC) and Pd-doped BC (BCP). The relaxed structures match closely with recent experimental scattering studies,…
We demonstrate that moving edge dislocations can induce the reversal of magnetization in a ferromagnetic film due to the Barnett effect. The dynamics of magnetization is studied numerically within a discretized Landau-Lifshitz equation on a…