We use ab initio density-functional calculations to determine the interaction of a graphene monolayer with Si(111) surface. find that forms strong bonds bare substrate and accommodates 12% lattice mismatch by forming wavy structure consisting free-standing conductive ridges are connected ribbon-shaped regions graphene, which bond covalently substrate. perform quantum transport for different geometries study changes in properties introduced bonding Si Our results suggest combines high...

Two-dimensional (2D) Janus materials gain increasing attention as water splitting photocatalysts for hydrogen production. We use first-principles calculations to predict a stable 2D $T$-TiNBr structure, with strong near-ultraviolet sunlight absorption and band edges that align favorably the redox potentials oxygen evolution. show optical electronic properties of can be modulated certain extend by applying external uniaxial strain. Explicit reactions reveal solar-driven is viable at N-side...

A large uniaxial negative thermal expansion (NTE) along the c-axis has recently been observed in transition metal (Tr) zirconides TrZr2 with a tetragonal CuAl2-type structure. recent study on FeZr₂ [M. Xu et al., Nat. Commun. 14, 4439 (2023)] suggests that optical phonons play critical role inducing NTE c-axis. In this study, we investigate thermophysical properties of TrZr₂ compounds (Tr = Fe and Co1− xNix(x 0, 0.2, 0.4, 0.6, 0.8, 1)) using specific heat measurements, sound velocity data,...

We have reported the electronic structure, elastic, mechanical, phononic, and superconductivity properties for orthorhombic WP single crystal, which has very recently been discovered to be first superconductor among 5d-transition metal pnictides using density functional theory. The calculated band structure of states reveal that is semimetallic in nature bands are mainly strengthened by d-orbital W atoms as well determined several semi-Dirac-like points near Fermi level. Elastic constants,...

Using the first-principles method based on density functional theory, we investigate electronic, mechanical, phononic, superconducting, and topological properties of A15 superconductor Ti3Sb with/without inclusion spin–orbit coupling (SOC). We find that calculated elastic constants satisfy Born stability criteria ductile nature Ti3Sb. The result phonon calculations reveals Pm3¯n structure is dynamically stable. Sb atoms are dominated in low-frequency region due to mass difference between Ti...

Recently, huge uniaxial negative thermal expansion (NTE) along a $c$-axis has been observed in transition-metal ($Tr$) zirconides $Tr$Zr$_{2}$ with tetragonal CuAl$_{2}$-type structure. In recent study on FeZr$_{2}$ [M. Xu et al., Nat. Commun. 14, 4439 (2023)], the importance of optical phonons to emergence NTE proposed. this study, physical properties ($Tr$ = Fe and Co$_{1-x}$Ni$_{x}$) have studied by specific heat, sound velocity measurements, theoretical phonon calculations discuss...

<title>Abstract</title> Recently, huge uniaxial negative thermal expansion (NTE) along a <italic>c</italic>-axis has been observed in transition-metal (<italic>Tr</italic>) zirconides <italic>Tr</italic>Zr₂ with tetragonal CuAl₂-type structure. In recent study on FeZr₂ [M. Xu et al., Nat. Commun. 14, 4439 (2023)], the importance of optical phonons to emergence NTE proposed. this study, physical properties (<italic>Tr</italic> = Fe and Co<sub>1 −...

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The structural, mechanical, electronic and dynamic features of MnP-type WP have been presented under 0-50 GPa hydrostatic pressure utilizing density functional theory. lattice constants, values volumes bond lengths decreased with increasing pressure. It has found that results band structures show preserves its metallic feature observed shifted up in Y–Γ Γ–X symmetry points partial states indicates hybridization occurs between W-d P-p orbitals also W–d orbital is dominated at all pressures....

Using density functional theory, we have calculated an atomic, electronic structures and energetics of the B/Mo(110) surface as well from these calculations also studied B-segregation in Mo substrate. The segregation energy is negative which means that non-segregated B-capped structure disallow to be stable comparing B atoms occupy second-layer We added new explanation for using concept bond numbers between atoms. In band Mo(110) surface, determined a chemical bonding d-orbital p-orbitals...

The atomic geometry and electronic structure of a single double-layer Thallium (Tl) on the Si(111)-(7×3) surface have been studied using density functional theory. For Tl layer, we considered three cases: (i) layer as H3 (Tl is directly above fourth-layer Si atom) T4 second-layer sites, (ii) double H3–T4 (the first at site while second site) T4–H3 (iii) rectangular (rect) hexagonal (hex) sites. We calculated band structures charge densities energetically favourable cases. While single-layer...

We have carried out an investigation using density functional theory (DFT) of the atomic and electronic structures SnSe2 layers on surface hydrogenation this surface. considered a (2 × 2) superstructure oriented along diagonal direction periodicity, for which scanning tunneling microscopy (STM) measurements recently been reported. In band structure calculations, while s-p character state originating from each layer is determined, there additional half-filled in fundamental gap region due to...