Related papers: Putative hybridization gap in CaMn$_{2}$Bi$_{2}$ u…
We show by means of density functional calculations that CaMn$_{2}$Sb$_{2}$ is very close to a mean-field critical point known for the classical Heisenberg model on the honeycomb lattice. Three entirely different long range ordered magnetic…
A combination of first-principles density functional theory calculations and a search over structures predicts the stability of a proton-transfer modification of ammonia monohydrate with space group P4/nmm. The phase diagram is calculated…
Carbon can exist as isolated dumbbell, one-dimensional (1D) chain, 2D plane, and 3D network in carbon solids or carbon-based compounds, which attributes to its rich chemical binding way, including sp-, sp2-, and sp3-hybridized bonds. Sp2…
With infrared spectroscopy we studied the bulk electronic properties of the topological antiferromagnet MnBi$_2$Te$_4$ with $T_N \simeq 25~\mathrm{K}$. With the support of band structure calculations, we assign the intra- and interband…
In this paper, we have performed first principles calculations to study optoelectronic, thermodynamic and transport properties of Fe2TiGe using density functional theory (DFT). The semi-classical Boltzmann transport theory is used to…
Electron paramagnetic resonance was used to investigate Mn impurity in Bi$_2$Se$_3$ topological insulator grown by the vertical Bridgman method. Mn in high-spin S = 5/2, Mn$^2$$^+$ configuration, was detected regardless of the conductivity…
We have performed polarized Raman scattering measurements on the newly discovered superconductor Ba$_{2}$Ti$_{2}$Fe$_{2}$As$_{4}$O$_{2}$ ($T_c = 21$ K). We observe seven out of eight Raman active modes, with frequencies in good accordance…
The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with…
An isolated calcium (Ca) atom has empty d-orbitals under ambient conditions. However, s-d band hybridization has been observed in both elemental Ca and compounds by manipulating thermodynamic conditions. Here, we reveal that the Ca 3d-band…
We report first-principles calculations of the superconducting properties of $\beta$--Bi$_2$Pd within the fully anisotropic Migdal-Eliashberg formalism. We find a single anisotropic superconducting gap of $s$--wave symmetry which varies in…
Magnetic susceptibility $\chi$ of Bi$_{2-x}$Mn$_{x}$Se$_3$ ($x = 0.01-0.2$) was measured in the temperature range $4.2-300$ K. For all the samples, a Curie-Weiss behaviour of $\chi(T)$ was revealed with effective magnetic moments of Mn ions…
We present a theoretical study of (Ga,Mn)(As,C) diluted magnetic semiconductors with high C acceptor density that combines insights from phenomenological model and microscopic approaches. A tight-binding coherent potential approximation is…
We have measured polarized Raman scattering spectra of the Fe$_{1-x}$Co$_{x}$Sb$_{2}$ and Fe$_{1-x}$Cr$_{x}$Sb$_{2}$ (0$\leq x\leq $0.5) single crystals in the temperature range between 15 K and 300 K. The highest energy $B_{1g}$ symmetry…
Electronic and magnetic properties of Ga$_{1-x}$Mn$_{x}$As, obtained from first-principles calculations employing the hybrid HSE06 functional, are presented for $x=6.25\%$ and $12.5\%$ under pressures ranging from 0 to 15 GPa. In agreement…
We report semiconducting behavior of monolayer graphene enabled through plasma activation of substrate surfaces. The graphene devices are fabricated by mechanical exfoliation onto pre-processed SiO2/Si substrates. Contrary to pristine…
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…
Half-metallic Heusler alloy compounds with Curie temperatures above room temperature are suitable candidate electrode materials for injecting large spin-polarised charge carriers into the semiconducting barriers at the ferromagnet…
Temperature dependent high pressure electrical resistivity studies has been carried out on Ba(Fe_{1-x}Ru_{x})_{2}As_{2} single crystals with x = 0.12, 0.26 and 0.35, which correspond to under doped, optimally doped and over doped…
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…
Raman scattering spectra of new Fe-based S=2 spin ladder compound BaFe$_2$Se$_2$O are measured in a temperature range between 15 K and 623 K. All six A$_{1g}$ and two B$_{1g}$ Raman active modes of BaFe$_2$Se$_2$O, predicted by the…