相关论文: Cerium as a possible stabilizer of ThMn$_{12}$-typ…

We investigate segregation behavior of additive elements M (= Ni, Cr) at the C11b/D8m interface for MoSi2- Mo5Si3 alloys, based on first-principles calculation. We first find energetically stable interface structure with interface energy of…

In this study, we investigate the magnetoelectric (ME) effect of the newly discovered antiferromagnetic (AFM) compound Ce$_{3}$TiBi$_{5}$ with a hexagonal structure (space group $P6_{3}$/$mcm$). In this system, Ce ions form zig-zag chains…

Single crystal of CeMg$_{12}$ is obtained by Bridgman method. CeMg$_{12}$ crystallizes in the tetragonal structure with space group $I4/mmm$ (#139). The Laue pattern confirms the tetragonal crystal structure of CeMg$_{12}$. We have studied…

We study the stability and structure of self-assembled atomic chains on Si(111) induced by monovalent, divalent and trivalent adsorbates, using first-principles total-energy calculations and scanning tunneling microscopy. We find that only…

The physical properties of single-crystalline SmBe$_{13}$ with a NaZn$_{13}$-type cubic structure have been studied by electrical resistivity ($\rho$), specific heat ($C$), and magnetization ($M$) measurements in magnetic fields of up to 9…

The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…

First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…

Resistivity, magnetic susceptibility, neutron scattering and x-ray crystallography measurements were used to study the evolution of magnetic order and crystallographic structure in single-crystal samples of the Ba1-xSrxFe2As2 and…

Ab-initio results for structural and electronic properties of NaCl-type FeN are presented in a framework of plane-wave and ultrasoft pseudopotentials. Competition among different magnetic ordering is examined. We find the ferromagnetic…

We report on a comparative study of the crystal structure and the magnetic properties of FeSe1-x (x= 0.00 - 0.15) superconducting samples by neutron powder diffraction and magnetization measurements. The samples were synthesized by two…

The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…

We report on the hitherto unknown compound CeZn2-dGe2 (d approx 0.41). We find this compound to crystallize in a defect version of the well-known CaBe2Ge2 structure type. The phase forms in a Zn/In flux and with Zn-deficiency on one of its…

The electronic structure of the ferromagnetic material CeRh$_{3}$B$_{2}$ is studied by means of first-principles calculations with an emphasis on the treatment of localized $4f$ states around Ce. Via the construction of an effective spin…

The relationship between vacancy ordering and magnetism in TlFe1.6Se2 has been investigated via single crystal neutron diffraction, nuclear forward scattering, and transmission electron microscopy. The examination of chemically and…

We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…

The effect of selenium substitution by sulfur or tellurium in the Tl1-yFe2-zSe2 antiferromagnet was studied by x-ray and electron diffraction, magnetization and transport measurements. Tl0.8Fe1.5(Se1-xXx)2 (nominal composition) solid…

R2RhIn8 compounds (space group P4/mmm, R is a rare-earth element) belong to a large group of structurally related tetragonal materials which involves several heavy-fermion superconductors based on Ce. We have succeeded to grow single…

We investigate the structural stability and magnetic properties of cubic, tetragonal and hexagonal phases of Mn3Z (Z=Ga, Sn and Ge) Heusler compounds using first-principles density-functional theory. We propose that the cubic phase plays an…

We have used first-principles calculations to study the structural, electronic, and thermodynamic properties of the three known forms of Rh-S chalcogenides: Rh$_2$S$_3$, Rh$_3$S$_4$, and Rh$_{17}$S$_{15}$. Only the first of these materials…

Understanding the effect of chemical composition on the strength of magnetic interactions is key to the design of magnets with stronger exchange interactions. The magnetic divalent first-row transition metal (TM) thiocyanates are a class of…