相关论文: Electronic and magnetic structures and bonding pro…

Depending on the crystal growth conditions, an orthorhombic (O-type) or a tetragonal (T-type) structure can be found in the solid solution Cs2CuCl4-xBrx (0 < x < 4). Here we present measurements of the temperature-dependent magnetic…

A heterostructure comprised of a 2.7 nm (7 unit-cell) thick layer of the metallic ferromagnet La(2/3)Ca(1/3)MnO(3) and two 50 nm thick layers of the high-temperature superconductor YBa(2)Cu(3)O(7) epitaxially grown on (100) SrTiO3 by…

Electronic structure of bcc Np, fcc Pu, Am, and Cm pure metals under pressure has been investigated employing the LDA+U method with spin-orbit coupling (LDA+U+SO). Magnetic state of the actinide ions was analyzed in both LS and jj coupling…

Magnetoelectric multiferroic composite of two types of multiferroic (Type I and II) consisting BiFeO3 and TbMnO3 is studied for enhanced magnetic and transport properties. A narrower band gap is estimated from the UV-visible absorption…

The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…

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…

Magnetometry measurements of Fe/U and Ni/U bilayer systems reveal a non-monotonic dependence of the magnetic anisotropy for U thicknesses in the range 0 nm - 8 nm, with the Fe/U bilayers showing a more prominent effect as compared to Ni/U.…

By systematic first-principles calculations, we study the electronic structure and magnetic property of SrCrO$_3$. Our results suggest that SrCrO$_3$ is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in…

In this work, we try to understand the inconsistency reported by [Yaresko, Phys. Rev. B. {\bf 77}, 115106 (2008)] in the theoretically estimated nature and the variation of magnitude of nearest neighbour exchange coupling constant…

We systemically investigate the nature of Ce 4f electrons in structurally layered heavy-fermion compounds CcmMnIn3m+2n (with M =Co, Rh, Ir, and Pt, m=l, 2, n=0 - 2), at low temperature using on-resonance angle-resolved photoemission…

First principles density functional theory based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of Pt$_{2}$MnGa as well as Ni$_{2}$MnGa. All the…

Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…

First-principles electronic band structure investigations of five compounds of the CaO-Al2O3 family, 3CaO.Al2O3, 12CaO.7Al2O3, CaO.Al2O3, CaO.2Al2O3 and CaO.6Al2O3, as well as CaO and alpha-, theta- and kappa-Al2O3 are performed. We find…

New fluoropnictides BaMnPnF with Pn = As, Sb, Bi, are synthesized by stoichiometric reaction of elements with BaF\_2. The compounds crystallize in the tetragonal P4/nmm (No. 129, Z = 2) space group, with the ZrCuSiAs-type structure, as…

Selenium and tellurium are among the few elements that form $AB$O$_3$ perovskite structures with a four valent ion in the $A$ site. This leads to highly distorted structures and unusual magnetic behavior. Here we investigate the Co and Ni…

The weak itinerant magnetic properties of $A_2$Ni$_7$ compounds with $A$ = {Y, La} have been investigated using electronic band structure calculations in the relation with their polymorphic crystal structures. These compounds crystallizes…

The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {\rm NiN} $ and $ {\rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized…

The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…

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…

The magnetic and electronic properties of the layered Zintl-phase compound EuAl$_2$Ge$_2$ crystallizing in the trigonal CaAl$_2$Si$_2$-type structure are reported. Our neutron-diffraction measurements show that EuAl$_2$Ge$_2$ undergoes…