Special points for Brillouin-zone integrations

Special Points in the Brillouin Zone

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Mean-Value Point in the Brillouin Zone

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

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The SIESTA method for ab initio order- N materials simulation

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Improved tetrahedron method for Brillouin-zone integrations

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Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

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Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon

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Why Are There so Few Magnetic Ferroelectrics?

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Linear response approach to the calculation of the effective interaction parameters in the LDA + U method

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Linear optical properties in the projector-augmented wave methodology

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Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

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Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

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"Special points for Brillouin-zone integrations"—a reply

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First-principles calculations for defects and impurities: Applications to III-nitrides

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Relaxation of Crystals with the Quasi-Newton Method

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First-principles calculations for point defects in solids

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Laser-induced porous graphene films from commercial polymers

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Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)

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First-Principles Determination of the Soft Mode in Cubic ZrO 2

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Crystal structure prediction via particle-swarm optimization

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The Active Site of Methanol Synthesis over Cu/ZnO/Al 2 O 3 Industrial Catalysts

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Strong Light-Matter Interactions in Heterostructures of Atomically Thin Films

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Optimized pseudopotentials

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Homogeneously dispersed multimetal oxygen-evolving catalysts

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Quantum Monte Carlo simulations of solids

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Electronic Structure

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The General Utility Lattice Program ( GULP )

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Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations

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Oxygen vacancies enhance pseudocapacitive charge storage properties of MoO3−x

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Ruddlesden–Popper Hybrid Lead Iodide Perovskite 2D Homologous Semiconductors

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Green’s-function approach to linear response in solids

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Quantum spin Hall effect in two-dimensional transition metal dichalcogenides

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Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides

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Photochemical route for synthesizing atomically dispersed palladium catalysts

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Optimization methods for finding minimum energy paths

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All-electron magnetic response with pseudopotentials: NMR chemical shifts

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Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts

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Methylammonium Chloride Induces Intermediate Phase Stabilization for Efficient Perovskite Solar Cells

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Band offsets and heterostructures of two-dimensional semiconductors

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Metallic Ti3C2T x MXene Gas Sensors with Ultrahigh Signal-to-Noise Ratio

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Biaxially strained PtPb/Pt core/shell nanoplate boosts oxygen reduction catalysis

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Unconventional Pairing Originating from the Disconnected Fermi Surfaces of Superconducting LaFeAsO1−xFx

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Oxygen Vacancy Induced Band-Gap Narrowing and Enhanced Visible Light Photocatalytic Activity of ZnO

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Highly controlled acetylene accommodation in a metal–organic microporous material

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Strain-Induced Gap Modification in Black Phosphorus

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Special points for Brillouin-zone integrations

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Defect-induced magnetism in graphene

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PdMo bimetallene for oxygen reduction catalysis

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Tunable Bandgap in Silicene and Germanene

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Inactive (PbI 2 ) 2 RbCl stabilizes perovskite films for efficient solar cells

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Weak ferromagnetism and magnetoelectric coupling in bismuth ferrite

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Direct, Nonoxidative Conversion of Methane to Ethylene, Aromatics, and Hydrogen

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Stable, Single-Layer MX 2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure

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The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations

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Implementation strategies in phonopy and phono3py

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Triggering the electrocatalytic hydrogen evolution activity of the inert two-dimensional MoS 2 surface via single-atom metal doping

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Ab initio random structure searching

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Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting

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