Related papers: Potential super-hard Osmium di-nitride with fluori…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
The ultra-high efficiency and cost-effective photovoltaics based on halide preovskites have brought a revolution to ongoing photovoltaic research, surpassing the expectations of the scientific community. However, structural stability is a…
Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…
We have discovered a new homologous series of iron pnictide oxides (Fe2As2)(Can+2(Al,Ti)nOy)[n = 2,3,4]. These compounds have perovskite-like blocking layers between Fe2As2 layers. The structure of new compounds are tetragonal with space…
The search for superconductivity in materials iso-structural and iso-valent with magnesium diboride, MgB2, has not yielded any results close enough to the 39K Tc of MgB2. Lithium magnesium nitride, LiMgN, resembles MgB2 in that they both…
We carried out combined transport and optical measurements for BaFe2As2 and five isostructural transition-metal (TM) pnictides. The low-energy optical conductivity spectra of these compounds are, to a good approximation, decomposed into a…
The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS together with SnS2 and Sn2S3. Lattice-dynamics techniques are…
Motivated by the recent synthesis of two-dimensional $\alpha$-Fe$_2$O$_3$ [Balan $et$ $al.$ Nat. Nanotech. 13, 602 (2018)], we analyze the structural, vibrational, electronic and magnetic properties of single- and few-layer…
We have discovered new nickel-based pnictide oxide superconductors, (Ni2Pn2)(Sr4Sc2O6) (Pn = P, As). These compounds have a tetragonal unit cell with a space group of P4/nmm and they consist of alternate stacking of anti-fluorite Ni2Pn2…
First-principles electronic band structure investigations of five compounds of the CaO-Al2O3 family, 3CaO.Al2O3, 12CaO.7Al2O3, CaO.Al2O3, CaO.2Al2O3 and CaO.6Al2O3, as well as CaO and alpha-, theta- and kappa-Al2O3 are performed. We find…
We present first principles exploration of 529 Fe$_3$XY$_2$ compounds, where $X$ and $Y$ elements are selected from the $p$-block of the periodic table. Out of the entire set, 31 compounds satisfy all criteria for energetic, dynamic,…
We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds. All the investigations were…
We present a combined growth and transport study of superconducting single-crystalline NdO$_{0.5}$F$_{0.5}$BiS$_2$. Evidence of two-dimensional superconductivity with significant phase fluctuations of preformed Cooper pairs preceding the…
The structure of the material responsible for the room temperature and near ambient pressure superconductivity reported in an N-doped lutetium hydride [Nature, 615, 244 (2023)] has not been conclusively determined. Herein, density…
High pressure synthesis of rhenium nitride pernitride ReN$_2$ with crystal structure unusual for transition metal dinitrides and high values of hardness and bulk modulus attracted significant attention to this system. We investigate the…
Despite great technological importance and many investigations, a material with measured hardness comparable to that of diamond or cubic boron nitride has yet to be identified. Combined theoretical and experimental investigations led to the…
Superconducting states onsetting at moderately high temperatures have been observed in epitaxially-stabilized RENiO2-based thin films. However, recently it has also been reported that superconductivity at high temperatures is observed in…
The magnetic and structural properties of polycrystalline Co$_{4-x}$ Ni$_x$ Nb$_2$ O$_9$ (x=1,2) have been investigated by neutron powder diffraction, magnetization and heat capacity measurements, and density functional theory (DFT)…
The two-dimensional (2D) IV-V semiconductors have attracted much attention due to their fascinating electronic and optical properties. In this work, we predicted three phases of silicon nitrides, denoted $\alpha$-Si$_{2}$N$_{2}$,…
The mechanical properties of formamidinium halide perovskite FABX3(FA = CH(NH2)2; B = Pb, Sn; X = Br, I) were systematically investigated by using the first-principles calculations. Our results reveal that FABX3 perovskites possess…