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Motivated by the high superconducting transition temperature (TC) shown by monolayer FeSe on cubic perovskite SrTiO3(001) and SrTiO3(001)-2×1 reconstructed surfaces, in this study, we explore the atomic and electronic structures of monolayer FeSe on various SrTiO3(001)-2×1 surface reconstructions using the CALYPSO method and first-principles calculations. Our search reveals two new Ti2O2 and Ti2O reconstructed surface structures, besides the Ti2O3 and double TiO2 layer reconstructed surfaces, and the two new Ti2O2 and Ti2O reconstructed surface structures are more stable under Ti-rich conditions than under Ti-poor conditions. The Fermi-surface topology of an FeSe monolayer on Ti2O3- and Ti2O2-type reconstructed STO surfaces is different from that of an FeSe monolayer on a Ti2O-type STO reconstructed surface. The established structure of monolayer FeSe on a Ti2O-type STO(001) reconstructed surface can naturally explain the experimental observation of the electronic band structure on the monolayer FeSe superconductor and obtained electrons counting per Fe atom. Surface states in the mid-gap induced by various STO surface reconstructions will result in band bending. The surface-state-induced band bending is also responsible for the electron transfer from the STO substrate to the FeSe films. [ABSTRACT FROM AUTHOR]

The distinctive electron deficiency and unusual multicenter bonding situations of boron give rise to fascinating chemical complexity and imaginative structural polymorphism. Herein, we employ an independently developed method to construct the new twinned γ*-boron based on the well-known hardest elemental boron, γ-B 28 . Notably, the newly propounded γ*-boron phases exhibit considerably close energy levels with γ-B 28 under ambient conditions. The simulated X-ray diffraction patterns of stable twinned structure present excellent agreement with experimental data. First-principles calculations reveal a 7.5% increase in the ideal Vickers shear strength of γ*-boron compared to γ-B 28 , attributed to diverse bond responses within the twinned slabs. The evaluated hardness of nanotwinned γ*-B reaches 59 GPa in consideration of the size hardening effect. Our research presents an efficient strategy for constructing new polymorphs of boron with improved mechanical properties and expands the knowledge about twinning structures of boron.

Boron-rich carbides with icosahedral cages as pivotal structural units, which exhibit high hardness and low density, have promising industrial applications. However, the insufficient fracture toughness of these materials hinders their engineering applications. A recent first-principles study revealed that single-crystal B 13 CN (sc-B 13 CN) exhibits interesting structural deformation modes and superior mechanical properties to boron-rich carbides, prompting us to further explore this intriguing material. Herein, we adopted sc-B 13 CN as an archetypal system owing to its excellent structural and mechanical properties to construct nanotwinned B 13 CN (nt-B 13 CN) and explore its mechanical properties and structural deformation modes under large strains. We unraveled the specific stress-strain relationship of nt-B 13 CN and the considerable effect of twinning on its structural deformation modes under diverse loading conditions. Our results indicate that twinning leads to interesting structural deformation patterns and is extremely beneficial to improving the structural stability and mechanical properties of boron-rich materials. The current results provide an improved understanding of the theoretical design for various nanotwinned boron-rich materials with intricate bonding configurations.

Solid molecular hydrogen has been predicted to be metallic and high-temperature superconducting at ultrahigh hydrostatic pressures that push current experimental limits. Meanwhile, little is known about the influence of nonhydrostatic conditions on its electronic properties at extreme pressures where anisotropic stresses are inevitably present and may also be intentionally introduced. Here we show by first-principles calculations that solid molecular hydrogen compressed to multimegabar pressures can sustain large anisotropic compressive or shear stresses that, in turn, cause major crystal symmetry reduction and charge redistribution that accelerate bandgap closure and promote superconductivity relative to pure hydrostatic compression. Our findings highlight a hitherto largely unexplored mechanism for creating superconducting dense hydrogen, with implications for exploring similar phenomena in hydrogen-rich compounds and other molecular crystals.