Related papers: First-principles Study of Metallic-atom Diffusion …

In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…

Understanding transition metal atoms' intercalation and diffusion behavior in two-dimensional (2D) materials is essential for advancing their potential in spintronics and other emerging technologies. In this study, we used density…

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…

Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…

Group IV semiconductor alloys and heterostructures such as SiGe, GeSn, Ge/Si and SiGe:C have been widely used and under extensive research for applications in major microelectronic and photonic devices. In the growth and processing of these…

We report the discovery of two-dimensional electron gas (2DEG) at the surface of thermoelectric material In$_4$Se$_3$ by angle-resolved photoemission spectroscopy. The observed 2DEG exhibits a nearly isotropic band dispersion with a…

Half-metallic ferromagnets can produce fully spin-polarized conduction electrons and can be applied to fabricate spintronic devices. Thus, in this study, the electronic structure, magnetic properties, and optical properties of GaSb, which…

Thermoelectric materials, enabling the directing conversion between heat and electricity, are one of the promising candidates for overcoming environmental pollution and the upcoming energy shortage caused by the over-consumption of fossil…

This is the first study of the effect of pressure on transition metal dichalcogenides intercalated by atoms that order magnetically. Co$_{1/3}$NbS$_2$ is a layered system where the intercalated Co atoms order antiferromagnetically at T$_N$…

A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…

We present a comprehensive first-principles investigation of defects in 4$H_b$-TaS$_2$. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-insulating 1T and metallic 1H layers gives rise to exotic…

The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…

Thermoelectric (Bi1-x Sbx)2Te3 (BST-x) compounds with x=0.2, 0.7 and 0.9 have been studied using synchrotron angle-dispersive powder x-ray diffraction in a diamond anvil cell up to 25 GPa (at room temperature). The results clearly indicate…

In the quest for novel thermoelectric materials to harvest waste environmental heat, we investigate alkali metal-based Zintl phases X$_2$AgY (X = Na, K, and Y = Sb, Bi) utilizing first-principles methods. We obtain significantly low lattice…

Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…

Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…

The atomic structure, electronic structure and physical properties of $(TiZrNbCu)_{(1-x)}Ni_x$ (x $\leq$ 0.5) metallic glasses (MG) were studied in both the high-entropy (0<x<0.35) and the higher Ni concentration range (x $\geq$ 0.35).…

Copper interconnects in modern integrated circuits require ultra-thin barriers to prevent intermixing of Cu with surrounding dielectric materials. Conventional barriers rely on metals like TaN, however their finite thickness reduces the…

Electron microdiffraction study of phase transition in La2/3Ca1/3MnO3 revealed temperature dependent (h+1/2,0,l) diffraction spots. Their intensity peaks at Tc. Quantitative electron diffraction intensity analysis shows that they come from…

Natural hyperbolic materials have attracted significant interest in the field of photonics due to their unique optical properties. Based on the initial successful explorations on layered crystalline materials, hyperbolic dispersion was…