Related papers: Cerium as a possible stabilizer of ThMn$_{12}$-typ…
Strongly correlated electrons at the verge of quantum criticality give rise to unconventional phases of matter and behaviors, with the discovery of new quantum critical materials driving synergistic advances in both experiments and theory.…
First-principles based on density functional theory is used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe$_4$C. Our results show that c-Fe$_{4}$C has a ferromagnetic (FM) ground state structure…
Structural, elastic and thermal properties of cementite (Fe$_3$C) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single element potentials were used to…
The single-crystal growth, stoichiometry, and structure of Rb1-xFe2-ySe2-zSz crystals with substitution of Se by S are reported. The variation of the magnetic and thermodynamic parameters of samples was studied by differential-scanning…
Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…
We employ first principles total energy and phonon calculations to address the structure and stability of Al$_2$Fe. This structure, which is reported as stable in the assessed Al-Fe phase diagram, is distinguished by an unusually low…
Our first-principles density functional theory calculations suggest that the rare earth element, Ce, has a stronger attraction (-1.31eV) to He than He-He (-1.18eV) in bcc Fe. Consequently, the mobile He atoms could be pinned to Ce, and…
We investigate the binary phase diagram of helium and iron using first-principles calculations. We find that helium, which is a noble gas and inert at ambient conditions, forms stable crystalline compounds with iron at terapascal pressures.…
The properties of the novel heavy fermion superconductor Ce$_3$PtIn$_{11}$ are investigated by thermodynamic and transport measurements at ambient and under hydrostatic pressure. At ambient pressure the compound exhibits two successive…
Recent experimental works reported observation of the {\omega} structure in steel. Here, stability of the {\omega} structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The…
Investigations within the local spin density functional theory (LSDF) of the intermetallic hydride system $ {\rm CeRhSnH_x} $ were carried out for discrete model compositions in the range $ 0.33 \leq x_H \leq 1.33 $. The aim of this study…
We report a study of the structural, magnetic, transport, and thermodynamic properties of polycrystalline samples of CeRhC$_2$. CeRhC$_2$ crystallizes in a tetragonal structure with space group $P4_1$ and it orders antiferromagnetically…
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…
We report a new family of Ce-based heavy-fermion compounds whose electronic specific heat coefficients range from about 400 to over 700 mJ/mole Ce-K2. Crystal in this family form as CenTmIn3n+2m, where T=Rh or Ir, n=1 or 2, and m=1, with a…
Mn$_3$Si$_2$Te$_6$ is a rare example of a layered ferrimagnet. It has recently been shown to host a colossal angular magnetoresistance as the spin orientation is rotated from the in- to out-of-plane direction, proposed to be underpinned by…
In the pressure range 5-12 GPa the fractional valence of cerium is independent of pressure because of the coexistence of two or more structural phases. The observation of a single crystallographic structure in this pressure range arises…
The addition of alloying elements plays an essential role in helium (He) behaviours produced by transmutation in metal alloys. Effects of solutes (Ni, Cr, Ti, P, Si, C) on the behaviours of He and He-He pair in face-centred cube (fcc) iron…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
On the occasion of the 80th anniversary of the first observation of Ce volume collapse in CeN a remembrance of the implications of that transcendent event is presented, along with a review of the knowledge of Ce physical properties…
To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…