Related papers: Electronic structure and Magnetism in BaMn$_2$As$_…

The structural, electronic and lattice dielectric properties of multiferroic TbMn$_2$O$_5$ are investigated using density functional theory within the generalized gradient approximation (GGA). We use collinear spin approximations and ignore…

This is a report on the new 122 ternary transition-metal pnictide of BaMn2Bi2, which is crystallized from bismuth flux. BaMn2Bi2 adopts ThCr2Si2-type structure (I4/mmm) with a = 4.4902(3) {\AA} and c = 14.687(1) {\AA}; it is…

The structural and magnetic properties of BaMn2Si2O7 have been investigated. The magnetic susceptibility and specific heat, measured using single crystals, suggest that the quasi-one-dimensional magnetism originating from the loosely…

We present a study of the electronic structure and magnetism of Co$_2$MnAl, CoMnVAl and their heterostructure. We employ a combination of density-functional theory and dynamical mean-field theory (DFT+DMFT). We find that Co$_2$MnAl is a…

Layered transition-metal compounds have received great attention owing to their novel physical properties. Here, we present the structural, electronic, thermal, and magnetic properties of BaMn2Sb2 and Ba2Mn3Sb2O2 single crystals, both with…

Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band…

Electronic structure calculations, using the charge and spin self-consistent Korringa- Kohn-Rostoker (KKR) method, have been performed for several $R$Mn$X$ compounds ($R$ = Mg, Ca, Sr, Ba, Y; $X$ = Si, Ge) of the CeFeSi-type structure. The…

CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…

Understanding the complexities of electronic and magnetic ground states in solids is one of the main goals of solid-state physics. Materials with the canonical ThCr$_2$Si$_2$-type structure have proved particularly fruitful in this regards,…

This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear…

We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…

The results of investigations of intercalated compounds Cr_xTiSe_2 and Co_xTiSe_2 by X-ray photoelectron spectroscopy (XPS) and X-ray emission spectroscopy (XES) are presented. The data obtained are compared with theoretical results of…

The electronic structure of HfZn$_{2}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that HfZn$_{2}$ shows ferromagnetic instability. Large enhancement of the…

We present electronic structure calculations together with resistivity, susceptibility, and specific heat measurements for TaB$_2$ to search for the recently contradictorily reported superconductivity and to study related normal state…

Through a systematic high resolution angle-resolved photoemission study of the iron pnictide compounds (Ba,Sr)Fe$_2$As$_2$, we show that the electronic structures of these compounds are significantly reconstructed across the spin density…

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…

First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…

Using first-principles calculations, we studied Mn$_2$RuZ (Z=Al, Ga, Si, Ge) and their heterojunctions with MgO along (001) direction. All these alloys possess Hg$_2$CuTi-type inverse Heusler alloy structure and ferrimagnetic ground state.…

The crystal structures and the physical (magnetic, electrical transport and thermodynamic) properties of the ternary compounds CeRhSi2 and Ce2Rh3Si5 (orthorhombic CeNiSi2- and U2Co3Si5-type structures, respectively) were studied in wide…

A detailed investigation of Ba$_2$MnGe$_2$O$_7$ was performed in its low-temperature magnetoelectric state combining neutron diffraction with magnetization measurements on single crystals. In the paramagnetic state at 10 K, polarized…