Related papers: Prediction of half-metallic properties in TlCrS2 a…
Lateral heterostructures of two-dimensional (2D) materials, integrating different phases or materials into a single piece of nanosheet, have attracted intensive research interests in the past few years for high-performance electronic and…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
By combining the electronic structures obtained from first principles calculations with Boltzmann transport theory we have investigated the electronic, magnetic and transport properties of Co$_{2}$MnGe Heusler compound. The density of…
We report various phase transitions in half-Heusler TbPtBi compound using Density Functional Theory (DFT). Specifically, inclusion of spin-orbit coupling (SOC) leads to band inversion resulting in transition from the metallic to the…
A tetragonal phase is predicted for Hf2O3 and Zr2O3 using density functional theory. Starting from atomic and unit cell relaxations of substoichiometric monoclinic HfO2 and ZrO2, such tetragonal structures are only reached at zero…
We study the origin of the gap and the role of chemical composition in the half-ferromagnetic Heusler alloys using the full-potential screened KKR method. In the paramagnetic phase the C1_b compounds, like NiMnSb, present a gap. Systems…
Motivated by a collection of experimental results indicating the strongly correlated nature of the ferromagnetic metallic state of $CrO_{2}$, we present results based on a combination of the actual bandstructure [3] with dynamical…
Geometrically frustrated magnetic semiconductor $\textrm{CuMnO}_{2}$ has potential applications as photo-catalyst, in photochemical cells and multi-ferroic devices. Electronic band structure in the antiferromagnetic and ferromagnetic phases…
This paper presents a detailed investigation of FeCr-based quaternary Heusler alloys. By using ultrasoft pseudopotential, electronic and magnetic properties of the compounds are studied within the framework of Density Functional Theory…
We found that magnetic ground state of one-dimensional atomic chains of carbon-transition metal compounds exhibit half-metallic properties. They are semiconductors for one spin-direction, but show metallic properties for the opposite…
We investigate the capability of density functional theory (DFT) to appropriately describe the spin susceptibility, $\chi_s$, and the intervalley electron-phonon coupling in Li$_x$ZrNCl. At low doping, Li$_x$ZrNCl behaves as a…
Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar…
The electronic structure and half-metallic gap of Co$_{2}$MnSi in the presence of crystallographic defects, partial Fe substitution for Mn, and thermal spin fluctuations are studied using the coherent potential approximation and the…
Polycrystalline samples of the half-metallic ferromagnet Heusler compound Co$_2$TiSn have been prepared and studied using bulk techniques (X-ray diffraction and magnetization) as well as local probes ($^{119}$Sn M\"ossbauer spectroscopy and…
In this paper, we investigate the half-metallicity of Heusler alloys Fe2Co1-xCrxSi by first principles calculations and anisotropy magnetoresistance measurements. It is found that, with the increase of Cr content x, the Fermi level of…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
Electronic structure calculation were used to predict a new material for spintronic applications. Co2Mn0.5Fe0.5Si is one example which is stable against on-site correlation and disorder effects due to the position of the Fermi energy in the…
\textit{Ab-initio} calculations based on density functional theory (DFT) are performed to study the structural, electronic, and magnetic properties of two-dimensional (2D) free-standing honeycomb CrAs. We show that CrAs has low buckled…
With the intention to reveal the effect of the substitution, Ti-doped InSb alloy, we accomplished a first-principles prediction within the FPLAPW+lo method. We used GGA-PBEsol scheme attached with the improved TB-mBJ approach to predict…