Related papers: Electronic structures of ternary iron arsenides AF…
Quaternary Heusler alloys Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure and spectroscopic properties were calculated using the full relativistic…
We have employed first principles calculations to study the electronic structure and magnetic properties of the low-dimensional phosphates, Ba2Cu(PO4)2 and Sr2Cu(PO4)2. Using the self-consistent tight-binding lin- earized muffin-tin orbital…
The recent discovery of superconductivity at high pressure in the two-leg ladder compounds BaFe$_2X_3$ ($X$=S, Se) started the novel field of quasi-one-dimensional iron-based superconductors. In this publication, we use Density Functional…
LnSbTe (Ln - lanthanide) group of materials, belonging to ZrSiS/PbFCl (P4/nmm) structure type, is a platform to study the phenomena originating from the interplay between the electronic correlations, magnetism, structural instabilities and…
The electronic structure and magnetic properties of the 2H-NbS$_2$ compound intercalated by Cr, Mn and Fe, have been investigated by means of the Korringa-Kohn-Rostoker (KKR) method. The calculations demonstrate easy plane…
The electronic and magnetic properties of the delafossite CuFeO2 are investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation as well as the new…
From first-principles calculations, we have studied the electronic and magnetic structures of the ground state of LaOFeAs. The Fe spins are found to be collinear antiferromagnetic ordered, resulting from the interplay between the strong…
BaNi$_2$As$_2$, with a first order phase transition around 131 K, is studied by the angle-resolved photoemission spectroscopy. The measured electronic structure is compared to the local density approximation calculations, revealing similar…
State-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state…
We revisit the electronic structure of BaFe$_2$As$_2$, the archetypal parent compound of the Fe-based superconductors, using angle-resolved photoemission spectroscopy (ARPES). Our high-resolution measurements of samples detwinned by the…
The interplay between ferroelectricity and band topology can give rise to a wide range of both fundamental and applied research. Here, we map out the emergence of nontrivial corner states in two-dimensional ferroelectrics, and remarkably…
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 investigate a well defined heterostructure constituted by magnetic Fe layers sandwiched between graphene (Gr) and Ir(111). The challenging task to avoid Fe-C solubility and Fe-Ir intermixing has been achieved with atomic controlled Fe…
The discovery of alkaline iron selenide $A$Fe$_{1.6+x}$Se$_2$ ($A=$ K, Rb, Cs) superconductors has generated considerable excitement in the condensed matter physics community because superconductivity in these materials may have a different…
The insulating iron compounds Eu$_2$SrFe$_2$O$_6$ and Sr$_3$Fe$_2$O$_4$Cl$_2$ have high-temperature antiferromagnetic (AF) order despite their different layered structures. Here we carry out density functional calculations and Monte Carlo…
Topological superconductors host new states of quantum matter which show a pairing gap in the bulk and gapless surface states providing a platform to realize Majorana fermions. Recently, alkaline-earth metal Sr intercalated Bi2Se3 has been…
We present electronic structure calculations for the one-dimensional magnetic chain compounds Ca_3CoRhO_6 and Ca_3FeRhO_6. The calculations are based on density functional theory and the local density approximation. We use the augmented…
We provide a complete and systematic first-principles study of the thermodynamic stability, structural parameters, and magnetic properties of the T1 non-collinear antiferromagnetic L1$_2$-IrMn$_3$ surface and L1$_2$-IrMn$_3$/Fe…
Using a first principles based, magnetic tight-binding total energy model, the magnetization energy and moments are computed for various ordered spin configurations in the high pressure polymorphs of iron (fcc, or $\gamma$-Fe, and hcp, or…
Based on first-principles density-functional theory calculations we investigate the electronic structure of hexanuclear "ferric wheels" M Fe_6[N(CH_2 CH_2 O)_3]_6 Cl (M = Li, Na) in their antiferromagnetic ground state. The electronic…