Related papers: Structurally driven metamagnetism in MnP and relat…
The past few decades have made clear that the properties and performances of emerging functional and quantum materials can depend strongly on their local atomic and/or magnetic structure, particularly when details of the local structure…
Covariant density functional theory is used to study the effect of strong magnetic fields, up to the limit predicted for neutron stars (for magnetars $B \approx10^{18}$G), on nuclear structure. All new terms in the equation of motion…
We report structure formation in submonolayers of magnetic microparticles subjected to periodic electrostatic and magnetic excitations. Depending on the excitation parameters, we observe the formation of a rich variety of structures:…
In this work, we explore two classes of density dependent relativistic mean-field models, their predictions of proton fractions at high densities and neutron star structure. We have used a metamodelling approach to these relativistic…
Magnetism in narrow-band systems arises from the interplay between electronic correlations, quantum geometry, and band dispersion. In particular, both ferro and anti-ferro magnets are known to occur as ground states of (different) models…
The Prototypical magnetic memory shape alloy Ni$_2$MnGa undergoes various phase transitions as a function of temperature, pressure, and doping. In the low-temperature phases below 260 K, an incommensurate structural modulation occurs along…
Using first-principles calculations in combination with special quasirandom structure and occupation control matrix methods, we study the magnetic ordering and the effect of pressure on manganese sulfide polymorphs. At ambient conditions,…
Hexagonal MnTe emerges as a critical component in designing magnetic quantum heterostructures, calling for a detailed study. After finding a suitable combination of exchange-correlation functional and corrections, our study within {\em ab…
We use the density-functional theory to calculate the total energy of mixed crystals (Ga,Mn)As with a small concentration of various donors. We find that the formation energy of Mn depends strongly on the partial concentrations of Mn in the…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
We studied the correlation between magnetic, electrical, structural, and magnetostriction properties of the electron doped manganites Ca$_x$Sm$_{1-x}$MnO$_3$ (x = 0.85, 0.8). The paramagnetic to antiferromagnetic transition in both the…
The magnetic, thermal and transport properties as well as electronic band structure of MnPtSi are reported. MnPtSi is a metal that undergoes a ferromagnetic transition at $T_{\mathrm{C}}=340$(1) K and a spin-reorientation transition at…
We study the effect of magnetic scattering on transport in a system with strong structural disorder, using exact finite size calculation of the low frequency optical conductivity. At weak electron-spin coupling spin disorder leads to a…
We describe a systematic study of the synthesis, microstructure and magnetization of hybrid ferromagnet-semiconductor nanomaterials comprised of MnAs nanoclusters embedded in a p-doped GaAs matrix. These samples are created during the in…
We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…
We introduce a formalism to compute the neutron magnetic form factor Fm(q) within a first-principles Density Functional Theory (DFT) + Dynamical Mean Field Theory (DMFT). The approach treats spin and orbital interactions on the same footing…
We investigate the electronic and magnetic properties of (Ga,Mn)N nanocrystals using the density functional theory. We study both wurtzite and zinc-blende structures doped with one or two substitutional Mn impurities. For a single Mn dopant…
The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation…
The electronic structure and intrinsic magnetic properties of $\text{Fe}_2\text{AlB}_2$-related compounds and their alloys have been investigated using density functional theory. For $\text{Fe}_2\text{AlB}_2$, the crystallographic $a$ axis…