Showing 1–20 of 55 results
/ Date/ Name
Nov 4, 2013Competing magnetism in $π$ electrons in graphene with a single carbon vacancyJul 1, 2024Stabilizing charge density wave by mixing transition metal elements in monolayer XS$_2$ with trigonal-prismatic coordinationAug 12, 2014Avoiding critical-point phonon instabilities in two-dimensional materials: The origin of the stripe formation in epitaxial siliceneFeb 5, 2010Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiONov 2, 2022Revealing the Charge Density Wave caused by Peierls instability in two-dimensional NbSe$_{2}$Apr 2, 2021The hidden competing phase revealed by first-principles calculations of phonon instability in the nearly optimally doped cuprate La$_{1.875}$Sr$_{0.125}$CuO$_4$Feb 22, 2010Unfolding first-principles band structuresJul 14, 2022Atomically-thin metallic Si and Ge allotropes with high Fermi velocitiesMay 18, 2012First-principles method of propagation of tightly bound excitons: exciton band structure of LiF and verification with inelastic x-ray scatteringJul 3, 2013First-principles study on competing phases of silicene: Effect of substrate and strainJul 9, 2017Realization of intrinsically broken Dirac cones in graphene via the momentum-resolved electronic band structureMay 18, 2009Ferro-Orbital Order and Strong Magnetic Anisotropy in the Parent Compounds of Iron-Pnictide SuperconductorsJul 10, 2014Band structure of silicene on the zirconium diboride (0001) thin film surface - convergence of experiment and calculations in the one-Si-atom Brillouin zoneApr 15, 2019Hidden mechanism for embedding the flat bands of Lieb, kagome, and checkerboard lattices in other structuresMar 30, 2020Partitioning interatomic force constants for first-principles phonon calculations: Applications to NaCl, PbTiO$_3$, monolayer CrI$_3$, and twisted bilayer grapheneDec 8, 2017Peculiar bonding associated with atomic doping and hidden honeycombs in boropheneNov 20, 2012Unfolding method for the first-principles LCAO electronic structure calculationsMay 23, 2018Tight-binding calculations of optical matrix elements for conductivity using non-orthogonal atomic orbitals: Anomalous Hall conductivity in bcc FeOct 10, 2016Single-particle excitation of core states in epitaxial siliceneDec 31, 2013Diverse forms of $σ$ bonding in two-dimensional Si allotropes: Nematic orbitals in the $MoS_2$ structure