相关论文: Electronic structure of Ba(Fe,Ru)2As2 and Sr(Fe,Ir…
Electronic structure calculations are presented for KCo$_2$As$_2$ and alloys with KFe$_2$As$_2$ and KRu$_2$As$_2$. These materials show electronic structures characteristic of coherent alloys, with a similar Fermi surface structure to that…
We present a detailed investigation of Ba(Fe0.65Ru0.35)2As2 by transport measurements and Angle Resolved photoemission spectroscopy. We observe that Fe and Ru orbitals hybridize to form a coherent electronic structure and that Ru does not…
The substitutional dependence of valence and spin-state configurations of Sr(Fe$_{1-x}$Co$_x$)$_2$As$_2$ ($x =$ 0, 0.05, 0.11, 0.17, and 0.38) is investigated with near-edge x-ray absorption fine structure at the $L_{2,3}$ edges of Fe, Co,…
This paper presents the comparative study of LDA calculated electronic structure of new isostructural to iron based systems superconductors (Sr,Ca)Pd2As2 with Tc about 1K and similar but structurally different system BaPd2As2. Despite…
The electronic structures of ThCr$_2$Si$_2$ structure BaCu$_2$As$_2$ and SrCu$_2$As$_2$ are investigated using density functional calculations. The Cu $d$ orbitals are located at 3 eV and higher binding energy, and are therefore chemically…
We use high resolution angle-resolved photoemission to study the electronic structure of the iron based high-temperature superconductors Ba(Fe$_{1-x}$Ru$_x$)$_2$As$_2$ as a function of Ru concentration. We find that substitution of Ru for…
Based on first-principle FLAPW-GGA calculations, we have investigated the systematic trends in structural and electronic properties of a newly discovered group of ThCr2Si2-like arsenides: SrRu2As2, BaRu2As2, SrRh2As2 and BaRh2As2. Our…
Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…
We report a systematic angle-resolved photoemission spectroscopy study on Ba(Fe$_{1-x}$Ru$_x$)$_2$As$_2$ for a wide range of Ru concentrations (0.15 $\leq$ \emph{x} $\leq$ 0.74). We observed a crossover from two-dimension to three-dimension…
The magnetic properties in the parent compounds are often intimately related to the microscopic mechanism of superconductivity. Here we report the first direct measurements on the electronic structure of a parent compound of the newly…
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…
We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…
We performed a combined angle-resolved photoemission spectroscopy and scanning tunneling microscopy study of the electronic structure of electron-doped Ca$_{0.83}$La$_{0.17}$Fe$_2$As$_2$. A surface reconstruction associated with the…
Superconductivity up to 30 K in charge neutrally doped BaFe2[As(1-x)P(x)]2 has been ascribed to chemical pressure, caused by the shrinking unit cell. But the latter induces no superconductivity in [Ba(1-x)Sr(x)]Fe2As2 in spite of the same…
The electronic structure and physical properties of the pnictide compound families $RE$OFeAs ($RE$ = La, Ce, Pr, Nd, Sm), $A$Fe$_{2}$As$_{2}$ ($A$ = Ca, Sr, Ba, Eu), LiFeAs and FeSe are quite similar. Here, we focus on the members of the…
We study the properties of ThCr$_2$Si$_2$ structure BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn$_2$As$_2$. These…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
Employing virtual crystal approximation and super-cell methods for doping, we have performed a comparative study of the electronic structures of various doped BaFe$_2$As$_2$ materials by first principles simulations. Both of these methods…
We used angle-resolved photoemission spectroscopy (ARPES) and density functional theory calculations to study the electronic structure of Ba(Fe1-x-yCoxMny)2As2 for x=0.06 and 0<=y <=0.07. From ARPES we derive that the substitution of Fe by…
We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…