Related papers: Electronic structure, linear, nonlinear optical su…
Electronic structure of NiS_{2-x}Se_x system has been investigated for various compositions (x) using x-ray photoemission spectroscopy. An analysis of the core level as well as the valence band spectra of NiS_2 in conjunction with many-body…
Accurate electronic structures of the technologically important lanthanide/rare earth sesquioxides (Ln2O3, with Ln=La,...,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06 and screened-exchange (sX-LDA). We…
Recent research in ultrawide-bandgap (UWBG) semiconductors has focused on traditional materials such as Ga2O3, AlGaN, AlN, cubic BN, and diamond; however some materials exhibiting single perovskite structure have been known to yield…
Here we report the electronic structure of FeS, a recently identified iron-based superconductor. Our high-resolution angle-resolved photoemission spectroscopy studies show two hole-like ($\alpha$ and $\beta$) and two electron-like ($\eta$…
We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with the augmented space recursion (ASR) [A. Mookerjee, J. Phys. C:…
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable…
In this study, we perform a comparative theoretical study on the thermoelectric performance of materials with Cu$Ch_4$ ($Ch=$ S, Se) tetrahedra, including famous thermoelectric materials BiCuSeO and tetrahedrite Cu$_{12}$Sb$_4$S$_{13}$, by…
Locally noncentrosymmetric CeRh$_{2}$As$_{2}$ exhibits characteristic two-phase unconventional $H$--$T$ superconducting phase diagram. The transition from even- to odd-parity superconducting phase is supported by the P4/nmm crystal…
A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9180(12) {\AA}, b = 3.8802(8) {\AA}, c = 13.193(3) {\AA}. The unique structure of (CaO)(FeSe) is built up of a…
Inorganic metal-halide cubic perovskite semiconductors have become more popular in industrial applications of photovoltaic and optoelectronic devices. Among various perovskites, lead-free materials are currently most explored due to their…
The layered transition metal chalcogenides have been a fertile land in solid state physics for many decades. Various MX2-type transition metal dichalcogenides, such as WTe2, IrTe2, and MoS2, have triggered great attention recently, either…
We present the first review of the current state of the literature on electronic properties and phase transitions in TlX and TlMX2 (M = Ga, In; X = Se, S, Te) compounds. These chalcogenides belong to a family of the low-dimensional…
Transport properties of Cu-based chalcopyrite materials are presented using the full potential linear augmented plane wave method and Boltzmann Semi-classical theory. All the studied compounds appear to be direct band gap semiconductors…
The electronic structure of the unconventional superconductor UTe$_2$ was studied by resonant photoelectron spectroscopy (RPES) and angle-resolved photoelectron spectroscopy (ARPES) with soft X-ray synchrotron radiation. The partial…
Special optical structures composed of superconducting nanostructure based on the elemental type-II and layered high-Tc superconductors are proposed. The photonic band structure and the optical S-matrix are calculated for these proposed…
The electronic properties of ABX3 (A = Cs, CH3NH3, NH2CHNH2; B = Sn, Pb; X = Cl, Br, I) type compounds in the cubic phase are systematically studied using the first-principles calculations. We find that these compounds have direct band gaps…
It has been recently claimed that bulk crystals of transition metal dichalcogenide (TMD) ReS$_2$ are direct band gap semiconductors, which would make this material an ideal candidate, among all TMDs, for the realization of efficient…
Quaternary mixed-metal chalcohalides (Sn$_2$BCh$_2$X$_3$) are emerging as promising lead-free perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a first Sn$_2$BCh$_2$X$_3$-based device, we used density…
The electronic structure of the iron chalcogenide superconductor FeSe_{1-x} was investigated by high- resolution angle-resolved photoemission spectroscopy (ARPES). The results were compared to DFT calculations showing some significant…
We report the synthesis and characterization of a Si-based ternary semiconductor Mg$_3$Si$_2$Te$_6$, which exhibits a quasi-two-dimensional structure, where the trigonal Mg$_2$Si$_2$Te$_6$ layers are separated by Mg ions.…