Related papers: Cerium as a possible stabilizer of ThMn$_{12}$-typ…
We review magnetic, superconducting and non-Fermi-liquid properties of the structurally layered heavy-fermion compounds Ce$_n$M$_m$In$_{3n+2m}$ (M=Co, Rh, Ir). These properties suggest d-wave superconductivity and proximity to an…
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals titanium and aluminium and report the results of…
Effects of Al, Mn and Sb dopings in CeFe2 and effect of applied pressure have been investigated. Al doping gives rise to the FM-AFM transition and a reduction in the magnetic moment and TC values, clearly indicating the growth of the AFM…
e have investigated the magnetic properties of YbRu$_{2}$Ge$_{2}$ by means of magnetic susceptibility $\chi$(T), specific heat C(T) and electrical resistivity $\rho$(T) measurements performed on flux grown single crystals. The Curie-Weiss…
Ni is the second most abundant element in the Earth's core. Yet, its effects on the inner core's structure and formation process are usually disregarded because of its electronic and size similarity with Fe. Using ab initio molecular…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. The correlation…
In the framework of density functional theory (DFT), the structural and magnetic properties of FeN mono nitride have been investigated using the all electrons augmented spherical wave method (ASW) with a generalized gradient GGA functional…
In this study, we report the effect of cerium (Ce) addition on the tension-compression yield and cyclic asymmetry in commercially pure magnesium (Cp-Mg) and Mg-Al alloy at room temperature (RT). The investigated materials Cp-Mg, Mg-0.5Ce,…
CeRuSn exhibits an extraordinary room temperature structure at 300~K with coexistence of two types of Ce ions, namely trivalent Ce$^{3+}$ and intermediate valent Ce$^{(4-\delta)+}$, in a metallic environment. The ordered arrangement of…
Here we report the structural and electronic properties of CeAu$_{2}$Bi, a new heavy-fermion compound crystallizing in a nonsymmorphic hexagonal structure ($P63/mmc$). The Ce$^{3+}$ ions form a triangular lattice which orders…
Structural and mechanical properties of B12-based orthorhombic metal carboborides are studied on the basis of first principle DFT approach. The simulations predict the existence of a new family of phases of the composition MeC2B12 (Me=Mg,…
The iron-based high-$T_c$ superconductors exhibit rich phase diagrams with intertwined phases, including magnetism, nematicity and superconductivity. The superconducting $T_c$ in many of these materials is maximized in the regime of strong…
Fe-Co alloys with induced tetragonal strain are promising materials for rare-earth-free permanent magnets. However, as ultrathin-film studies have shown, tetragonal Fe-Co structures tend to a rapid relaxation toward a cubic structure as the…
In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and…
A simple fitting approach is introduced for modeling the strength (hardness) of quaternary and quinary face-centered cubic (fcc) solid solution high entropy alloys (HEAs) in Co-Cr-Fe-Mn-Ni system. It is proposed that the strength of solid…
We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core…
The novel ternary compound CeCo$_9$Si$_4$ has been studied by means of specific heat, magnetisation, and transport measurements. Single crystal X-ray Rietveld refinements reveal a fully ordered distribution of Ce, Co and Si atoms with the…
We investigated the iron-based ladder compounds (Ba,Cs)Fe$_2$Se$_3$. Their parent compounds, BaFe$_2$Se$_3$ and CsFe$_2$Se$_3$, have different space groups, formal valences of Fe and magnetic structures. Electrical resistivity, specific…
We report on the spin densities in CeRuSn determined at elevated and at low temperatures using polarized neutron diffraction. At 285 K, where the CeRuSn crystal structure, commensurate with the CeCoAl type, contains two different…
Neutron and x-ray powder and single crystal synchrotron diffraction of CsyFe2-xSe2 show the presence of superstructure reflections with propagation vector k=[2/5, 1/5, 1] with respect to the average crystal structure I4/mmm (a = 4, c =…