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We report on a theoretical study of electronic and magnetic properties of hydrogen-saturated InSe nanoribbons (H-ZISNs). Based on hybrid-functional first-principles calculations, we find that H-ZISNs exhibit tunable half-metallicity and…

We investigate the electron properties of the monolayer and bilayer silicene which is the honeycomb lattice consist of silicon atoms, including the optical conductivity and charged impurity scattering, due to the quasipatricle Dirac-like…

While insensitive to weak non magnetic disorder, an s-wave superconductor can be driven insulating by strong disorder. Using a scheme that captures the correct ground state, and fully retains thermal amplitude and phase fluctuations, we…

Controlled variation of the electronic properties of 2D materials by applying strain has emerged as a promising way to design materials for customized applications. Using first principles density functional theory calculations, we show that…

We report the formation of a non-magnetic band insulator at the isopolar interface between the antiferromagnetic Mott-Hubbard insulator LaTiO3 and the antiferromagnetic charge transfer insulator LaFeO3. By density functional theory…

As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and grey arsenic. We use \textit{ab initio} density functional theory to optimize…

We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…

We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain…

Using first principles density functional theory calculations, we show a semimetal to semiconducting electronic phase transition for bulk TiS 2 by applying uniform biaxial tensile strain. This electronic phase transition is triggered by…

By analyzing the temperature ($T$) and density ($n$) dependence of the measured conductivity ($\sigma$) of 2D electrons in the low density ($\sim10^{11}$cm$^{-2}$) and temperature (0.02 - 10 K) regime of high-mobility (1.0 and 1.5 $\times…

By means of first-principles calculations, we explore systematically the geometric, electronic and piezoelectric properties of multilayer SnSe. We find that these properties are layer-dependent, indicating that the interlayer interaction…

The five crystal structures of selected UNi$_{x}$Sb$_2$ compositions are investigated by density functional theory supercell calculations. The considered phases are USb$_2$, UNi$_{0.33}$Sb$_2$, UNi$_{0.5}$Sb$_2$, UNi$_{0.66}$Sb$_2$, and…

We analyze the phase transitions of an interacting electronic system weakly coupled to free-electron leads by considering its zero-bias conductance. This is expressed in terms of two effective impurity models for the cases with and without…

Using ab-initio electronic structure methods we have investigated the ground state structures and properties of neutral and charged SiH$_{m}$(m=1-4) and Si$_{2}$H$_{n}$(n=1-6) clusters which are produced in the plasma enhanced chemical…

Mechanical and electronic properties of $s$-triazine are studied using first-principles calculations based on density functional theory. The in-plane stiffness and bulk modulus for $s$-triazine sheet are found to be less than that of…

We calculate within the Boltzmann equation approach the charged impurity scattering limited low temperature electronic resistivity of low density $n$-type inversion layers in Si MOSFET structures. We find a rather sharp quantum to classical…

Ultrathin two-dimensional (2D) electronic systems at the interfaces of layered materials are highly desirable platforms for exploring of novel quantum phenomena and developing advanced device applications. Here, we investigate ultrathin…

We report the experimental and theoretical study on magnetic nature of Bi3Ni system. The structure is found to be orthorhombic (Pnma) with lattice parameters a = 8.879{\AA} b = 4.0998{\AA} and c = 4.099{\AA}. The title compound is…

We report the discovery of superconductivity in binary alloy Sn$_{1-x}$Sb$_{x}$ with $x$ in the range of 0.43 to 0.6, which possesses a modulated rhombohedral structure due to the incommensurate ordering of Sn and Sb layers along the…

The octahedral tilting and ferroelectric-like structural transition of LiOsO3 metallic perovskite [Nature Materials 12, 1024 (2013)] was examined using first-principles density-functional theory. In LiOsO3, a-a-a- octahedral titling mode is…