Van der Waals density functionals applied to solids

Abstract

The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an improved description of systems held by dispersion forces has been demonstrated in the literature. However, despite many applications, standard general tests on a broad range of materials are lacking. Here we calculate the lattice constants, bulk moduli, and atomization energies for a range of solids using the original vdW-DF and several of its offspring. We find that the original vdW-DF overestimates lattice constants in a similar manner to how it overestimates binding distances for gas phase dimers. However, some of the modified vdW functionals lead to average errors which are similar to those of PBE or better. Likewise, atomization energies that are slightly better than from PBE are obtained from the modified vdW-DFs. Although the tests reported here are for "hard" solids, not normally materials for which dispersion forces are thought to be important, we find a systematic improvement in cohesive properties for the alkali metals and alkali halides when non-local correlations are accounted for.

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• Electronic and transport properties of azobenzene monolayer junctions as molecular switches
• Stabilizing an atomically thin quantum spin Hall insulator at ambient conditions: Graphene-intercalation of indenene
• The influence of spin-phonon coupling on antiferromagnetic spin fluctuations in FeSe under pressure: the First-principles calculations with van der Waals corrections
• Chemical accuracy from quantum Monte Carlo for the Benzene Dimer
• AA stacking, tribological and electronic properties of double-layer graphene with krypton spacer
• New allotropes of phosphorene with remarkable stability and intrinsic piezoelectricity
• Phonon softening near topological phase transitions
• The impact of hexagonal boron nitride encapsulation on the structural and vibrational properties of few layer black phosphorus
• The different roles of Pu-oxide overlayers in the hydrogenation of Pu-metal: An ab initio molecular dynamics study based on vdW-DFT+U
• Strong long-range relaxations of structural defects in graphene simulated using a new semi-empirical potential
• Test set for materials science and engineering with user-friendly graphic tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations
• Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small molecules
• Relative Stability of Bernal and Rhombohedral Stackings in Trilayer Graphene under Distortions
• Magnon corner states in twisted bilayer honeycomb magnets
• The Trapping and Characterization of a Single Hydrogen Molecule in a Continuously Tunable Nanocavity
• The first- and second-order magneto-optical effects and intrinsically anomalous transport in 2D van der Waals layered magnets CrXY (X = S, Se, Te; Y = Cl, Br, I)
• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
• Signatures of van der Waals binding: a coupling-constant scaling analysis
• Strong bulk-surface interaction dominated in-plane anisotropy of electronic structure in GaTe
• First-principles study of magnetic frustration in FeSe epitaxial films on SrTiO${}_3$
• Evolution of the topologically protected surface states in superconductor $\beta$-Bi${}_2$Pd from the three-dimensional to the two-dimensional limit
• Strongly Enhanced Gilbert Damping in 3d Transition Metal Ferromagnet Monolayers in Contact with Topological Insulator Bi2Se3
• Thermal conductivity and enhanced thermoelectric performance of SnTe bilayer
• On the rotational alignment of graphene domains grown on Ge(110) and Ge(111)
• Intrinsic large gap quantum anomalous Hall insulators in La$X$ ($X$=Br, Cl, I)
• Prediction of Li intercalation voltages in rechargeable battery cathode materials: effects of exchange-correlation functional, van der Waals interactions, and Hubbard $U$
• Ultra-low glassy thermal conductivity and controllable, promising thermoelectric properties in crystalline o-CsCu5S3
• Group-IV monochalcogenide monolayers: two-dimensional ferroelectrics with weak intra-layer bonds and a phosphorene-like monolayer dissociation energy
• Small polarons and the Janus nature of ${\text{TiO}}_{\text{2}}(110)$
• Interlayer magnetism in Fe3-xGeTe2
• Adsorption of Water on Fluorinated Graphene
• High-pressure behavior of the Fe-S system and composition of the Earth's inner core
• $Abinitio$ study of Li-Mg-B superconductors
• Effect of van der Waals interactions on the stability of SiC polytypes
• Understanding the Strength of the Selenium -- Graphene Interfaces
• Magnetism-driven unconventional effects in Ising superconductors: role of proximity, tunneling, and nematicity
• Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
• Novel hydrogen clathrate hydrate
• Decoupled Strain Response of Ferroic Properties in Multiferroic VOCl2 Monolayer
• Variation in interface strength of Silicon with surface engineered Ti3C2 MXenes
• Electronic band structure of ultimately thin silicon oxide on Ru(0001)
• Various magnetism of the compressed antiferromagnetic topological insulator EuSn2As2
• Tunable Electronic Properties and Large Rashba Splittings Found in Few-Layer Bi${}_2$Se${}_3$/PtSe${}_2$ Van der Waals Heterostructures
• Effect of electron-phonon interaction on the formation of one-dimensional electronic states in coupled Cl vacancies
• Fluorine absorption on single and bilayer graphene: Role of sublattice and layer decoupling
• New approach for fabrication germanene with Dirac electrons preserved: A first principle study
• Nonlocal Machine-Learned Exchange Functional for Molecules and Solids
• Terahertz parametric amplification as a reporter of exciton condensate dynamics
• Two-Dimensional Large Gap Topological Insulators with Large Rashba Spin-Orbit Coupling in Group-IV films
• Composition Dependence of the Charge Driven Phase Transition in Group-VI Transition Metal Dichalcogenides
• Phonon heat conduction across slippery interfaces in twisted graphite
• Implementation of van der Waals Density Functional Approach to the Spin-Polarized System: Interaction Potential between Oxygen Molecules
• Charge transfer-induced Lifshitz transition and magnetic symmetry breaking in ultrathin CrSBr crystals
• Decomposition mechanisms in metal borohydrides and their ammoniates
• Van der Waals effects on grazing incidence fast atom diffraction for H/LiF(001)
• Extended homologous series of Sn-O layered systems: a first-principles study
• Chiral Pinwheel Heterojunctions Self Assembled from C60 and Pentacene
• Magnetic Dirac Fermions and Chern Insulator Supported on Pristine Silicon Surface
• Ferroelectrically switchable magnetic multistates in MnBi${}_2$Te${}_4$(Bi${}_2$Te${}_3$)${}_n$ and MnSb${}_2$Te${}_4$(Sb${}_2$Te${}_3$)${}_n$ (n = 0, 1) thin films
• Frontier molecular orbitals of single molecules adsorbed on thin insulating films supported by a metal substrate: A simplified density functional theory approach
• Robust and Pristine Top ological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorous
• Structurally driven asymmetric miscibility in the phase diagram of W-Ti
• Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl
• Boron monosulfide: equation of state and pressure-induced phase transition
• Simple way to apply nonlocal van der Waals functionals within all-electron methods
• Superconducting properties of MoTe${}_2$ from the $abinitio$ anisotropic Migdal-Eliashberg theory
• Charge qubit in van der Waals heterostructures
• Electronic, vibrational, and electron-phonon coupling properties in SnSe${}_2$ and SnS${}_2$ under pressure
• Salient Signature of van der Waals Interactions
• Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
• Band structure and charge doping effects of potassium-adsorbed FeSe/SrTiO3 system
• Prediction of Magnetoelectric Multiferroic Janus Monolayers VOXY(X/Y = F, Cl, Br, or I, and X$\ne$Y) with in-plane ferroelectricity and out-of-plane piezoelectricity
• Efficient Cross-layer Thermal Transport with Atypical Glassy-like Phenomena in Crystalline CsCu${}_4$Se${}_3$
• Crossover between Silicene and Ultra-Thin Si Atomic Layers on Ag(111) Surfaces
• Slippery paraelectric transition metal dichalcogenide bilayers
• Adsorption and Intermolecular Interaction of Cobalt Phthalocyanine on CoO(111) Ultrathin Films: An STM and DFT Study
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• Dislocation structure and mobility in the layered semiconductor InSe: A first-principles study
• Two-dimensional InSe/WS${}_2$ heterostructure with enhanced optoelectronic performance in the visible region
• Improving the Description of Nonmagnetic and Magnetic Molecular Crystals via the van der Waals Density Functional
• Ab-initio Studies of (Li${}_{0.8}$Fe${}_{0.2}$)OHFeSe Superconductors: Revealing the Dual Roles of Fe${}_{0.2}$ in Structural Stability and Charge Transfer
• Controlling spin-orbit coupling to tailor type-II Dirac bands
• Ferroelectric tuning of superconductivity and band topology in a two-dimensional heterobilayer
• Prospect of high-temperature superconductivity in layered metal borocarbides
• Dynamical exciton condensates in biased electron-hole bilayers
• Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density-functional formulation, and nature of steady-state forces
• High transport spin polarization in the van der Waals ferromagnet Fe${}_4$GeTe${}_2$
• Reversible tuning of the surface state in a psuedo-binary Bi2(Te-Se)3 topological insulator
• Modeling Single Molecule Junction Mechanics as a Probe of Interface Bonding
• Effects of interface oxygen vacancies on electronic bands of FeSe/SrTiO3(001)
• Thermal conductivity in intermetallic clathrates: A first principles perspective
• Van der Waals Interactions in DFT using Wannier Functions without empirical parameters
• Strong electron-phonon coupling and carrier self-trapping in Sb${}_2$S${}_3$
• Screening 0D materials for 2D nanoelectronics applications
• Alloying V in MnBi${}_2$Te${}_4$ for Robust Ferromagnetic Coupling and Quantum Anomalous Hall Effect
• Reproducibility of Potential Energy Surfaces of Organic/Metal Interfaces on the Example of PTCDA on Ag(111)
• Orientation-dependent binding energy of graphene on palladium
• Topological crystalline antiferromagnetic state in tetragonal FeS
• Triggering superconductivity, semiconducting states, and ternary valley structure in graphene via functionalization with Si-N layers
• Phonon dynamics in the layered negative thermal expansion compounds Cu${}_x$Ni${}_{2-x}$(CN)${}_4$
• Quantitative determination of interlayer electronic coupling at various critical points in bilayer MoS2
• Highly Tunable Band Inversion in AB2X4 (A=Ge, Sn, Pb; B=As, Sb, Bi; X=Se, Te) Compounds
• Effect of biaxial strain and hydrostatic pressure on the magnetic properties of bilayer CrI3
• Helical magnetic order and Fermi surface nesting in non-centrosymmetric ScFeGe
• Pressure dependence of the band-gap energy in BiTeI
• A Density Functional Theory Investigation of Carboranethiol Self-Assembled Monolayer on Au(111)
• Adsorption of lactic acid on chiral Pt surfaces - A Density Functional Theory study
• Importance of van der Waals interactions and cation-anion coupling in an organic quantum spin liquid
• Ab-initio calculation of the real contact area on the atomic scale
• High pressure layered structure of carbon disulfide
• Phonons and phase symmetries in bulk $CrC{l}_3$ from scattering measurements and theory
• BAlGaN alloys nearly lattice-matched to AlN for efficient UV LEDs
• Pressure-induced creation and annihilation of Weyl points in Td- and 1T"-Mo0.5W0.5Te2
• Adsorption geometry and the interface states: The relaxed and compressed phases of NTCDA/Ag(111)
• Hierarchical Characterization of Thermoelectric Performance in Copper-Based Chalcogenide CsCu${}_3$S${}_2$: Unveiling the role of Anharmonic Lattice Dynamics
• Temperature effect on lattice and electronic structures of WTe${}_2$ from first-principles study
• Structure discovery in Atomic Force Microscopy imaging of ice
• High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment
• Remarkably Enhanced Dynamic Oxygen Migration on Graphene Oxide Supported by Copper Substrate
• The effect of finite-temperature and anharmonic lattice dynamics on the thermal conductivity of ZrS2 monolayer: self-consistent phonon calculations
• Metastable Interlayer Frenkel Pair Defects by Dipole-like Strain Fields for Dimensional Distortion in Black Phosphorus
• Thermodynamic stability of Li-B-C compounds from first principles
• First-principles study of CO and OH adsorption on In-doped ZnO surfaces
• Structure and vibrational properties of the PTCDA/Ag(111) interface: Bilayer vs. monolayer
• Ultrahigh Pressure Superconductivity in Molybdenum Disulfide
• Temporally-decoherent and spatially-coherent vibrations in metal halide perovskite
• First-Principles Studies of Photoinduced Charge Transfer in Noncovalently Functionalized Carbon Nanotubes
• Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
• DPmoire: A tool for constructing accurate machine learning force fields in moiré systems
• Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)
• Stability-superconductivity map for compressed Na-intercalated graphite
• Ineffectiveness of Formamidine in Suppressing Ultralow Thermal Conductivity in Cubic Hybrid Perovskite FAPbI3
• Ubiquitous van der Waals altermagnetism with sliding/moire ferroelectricity
• A new kind of 2D topological insulators BiCN with a giant gap and its substrate effects
• Atomically sharp 1D interfaces in 2D lateral heterostructures of VSe${}_2$-NbSe${}_2$ monolayers
• Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation
• An evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO3, and HNO3 molecules from the PAW DFT method with PBE and optB88-vdW functionals
• Tricarbon: two novel ultra-hard metallic carbon allotropes from first-principle calculations
• Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
• Assessment of random-phase approximation and second order Møller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
• Phenomenological model for long wavelength optical modes in transition-metal dichalcogenide monolayer
• Biphenylene Nanoribbon as Promising Electrocatalyst for Hydrogen Evolution
• Copper delocalization leads to ultralow thermal conductivity in chalcohalide CuBiSeCl2
• Carbon-related Bilayers: Nanoscale Building Blocks for Self-Assembly Nanomanufacturing
• The dynamics of copper intercalated molybdenum ditelluride
• Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate
• First-principles study of multi-control graphene doping using light-switching molecules
• First-principles description of van der Waals-bonded spin-polarized systems using vdW-DF$+U$ method---application to solid oxygen at low pressure
• Suppression of material transfer at contacting surfaces: The effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations
• Layer breathing and shear modes in multilayer graphene: A DFT-vdW study
• Synergy of Binary Substitutions for Improving the Cycle Performance in LiNiO2 Revealed by Ab Initio Materials Informatics
• Orbital-selective charge-density wave in TaTe${}_4$
• Partial Charge Transfer and Absence of Induced Magnetization in EuS(111)/Bi${}_2$Se${}_3$ Heterostructures
• Realized Stable BP-N at Ambient Pressure by Phosphorus Doping
• High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: The case of graphene-metal interfaces
• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
• Giant tunneling magnetoresistance based on spin-valley-mismatched ferromagnetic metals
• Predicting Solid State Material Platforms for Quantum Technologies
• Importance of interactions for the band structure of the topological Dirac semimetal Na3Bi
• Topological superconductor candidates PdBi${}_2$Te${}_4$ and PdBi${}_2$Te${}_5$ from a generic ab initio strategy
• Amphoteric behavior of hydrogen (H+1and H-1) in complex hydrides from van der Waals interaction included ab-initio calculation
• Rashba Effect and Raman Spectra of Tl${}_2$O/PtS${}_2$ Heterostructure
• Skyrmions in van der Waals centrosymmetric materials with Dzyaloshinskii-Moriya interactions
• Density functional study of twisted graphene $L{1}_0$-FePd heterogeneous interface
• Effect of Electron-Phonon Interaction and Ionized Impurity Scattering on the Room Temperature Thermoelectric Properties of Bulk $MoS{e}_2$
• Carbon Monosulfide Nanostructures: Chains Arrays, Monolayers, and Thin Films
• Defect topology and annihilation by cooperative cascading movement of atoms in highly neutron irradiated graphite
• Engineering Altermagnetism via Layer Shifts and Spin Order in Bilayer MnPS${}_3$
• Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
• Structural and electronic properties of $\alpha ,\beta$-(BEDT-TTF)${}_2$I${}_3$ and $\kappa$-(BEDT-TTF)${}_2$X${}_3$ (X=I,F,Br,Cl) organic charge transfer salts
• Giant Valley-Polarized Spin Splittings in Magnetized Janus Pt Dichalcogenides
• Adsorption geometry and electronic properties of flat-lying monolayers of tetracene on the Ag(111) surface
• Mechanically and electrically switchable triferroic altermagnet in a pentagonal FeO2 monolayer
• First-principles design of ambient-pressure Mg${}_x$B${}_2$C${}_2$ and Na${}_x$BC superconductors
• Proximity-induced topological transition and strain-induced charge transfer in graphene/MoS2 bilayer heterostructures
• Theoretical investigation on the ferromagnetic two-dimensional scandium monochloride sheet that has a high Curie temperature and could be exfoliated from a known material
• Efficient Electrochemical CO2 Reduction Reaction over Cu-decorated Biphenylene
• Robust Dipolar Layers between Organic Semiconductors and Silver for Energy-Level Alignment
• Revisiting greenhouse gases adsorption in carbon nanostructures: advances through a combined first-principles and molecular simulation approach
• Identifying the Alloy Structures of Germanene Grown on Al(111) Surface
• Lattice-Constant and Band-Gap Tuning in Wurtzite and Zincblende BInGaN Alloys
• Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
• Single-Molecule Magnet Mn${}_{12}$ on GaAs-supported Graphene: Gate Field Effects From First Principles
• Effect of excess charge carriers and fluid medium on the magnitude and the sign of the Casimir-Lifshitz torque
• Strong charge density wave fluctuation and sliding state in PdTeI with quasi-1D PdTe chains
• Prediction of entropy stabilized incommensurate phases in the system MoS${}_2$-MoTe${}_2$
• Unravelling a Zigzag Pathway for Hot-Carrier Collection at CH3NH3PbI3/Graphene Interfaces
• Dispersion Corrected DFT Study of Pentacene Thin Films on Flat and Vicinal Au Surfaces
• Tunable altermagnetism via inter-chain engineering in parallelassembled atomic chains
• Anomalous thermal expansion in one-dimensional transition-metal cyanides: Behavior of the trimetallic cyanide Cu${}_{1/3}$Ag${}_{1/3}$Au${}_{1/3}$CN
• Broad-Range Directional Detection of Light Dark Matter in Cryogenic Ice
• Transport properties in liquids from first principles: the case of liquid water and liquid Argon
• Effect of Graphene Interface on Potassiation in a Graphene- Selenium Heterostructure Cathode for Potassium-ion Batteries
• Searching for Large-gap Quantum Spin Hall Insulators: Boron-Nitride/(Pb, Sn)/α-Al2O3 Sandwich Structures
• Local Sensing of Correlated Electrons in Dual-moiré Heterostructures using Dipolar Excitons
• Band Alignment in Black Phosphorus/Transition Metal Dichalcogenide Heterolayers: Impact of Charge Redistribution, Electric Field, Strain and Layer Engineering
• Enantioselectivity of (321) chiral noble metal surfaces: A Density Functional Theory study of lactate adsorption
• Optimizing Hubbard U parameters for Enhanced Description of Electronic and Magnetic Properties in CrI${}_3$ Monolayers and Bilayers
• Accurate Prediction of Bonding Properties by A Machine Learning-based Model using Isolated States Before Bonding
• Instability of the layered orthorhombic post-perovskite phase of SrTiO${}_3$ and other candidate orthorhombic phases under pressure
• API Phonons: Python Interfaces for Phonon Transport Modeling
• Enhanced in-plane ferroelectricity, antiferroelectricity, and unconventional 2D emergent fermions in QL-XSbO${}_2$ (X= Li, Na)
• Lithium Intercalation in Graphene/MoS2 Composites: First-Principles Insights
• Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis
• Structural and electronic changes of pentacene induced by potassium doping
• Structural characterizations of water-metal interfaces
• Remote Mesoscopic Signatures of Induced Magnetic Texture in Graphene
• Designing Xenes with Two-Dimensional Triangular Lattice
• A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation
• Origin of magic angles in twisted bilayer graphene: The magic ring
• Influence of graphene on the electronic and magnetic properties of an iron(III) porphyrin chloride complex
• Dimension Engineering of Single-Layer PtN${}_2$ with the Cairo Tessellation
• Charge doping into spin minority states mediates doubling of $T_{\mathrm{C}}$ in ferromagnetic CrGeTe${}_3$
• Automated Generation and Ensemble-Learned Matching of X-ray Absorption Spectra
• A Multi-Technique Study of C2H4 Adsorption on a Model Single-Atom Rh1 Catalyst
• Anharmonic Phonons and Anomalous Thermal Expansion of Graphite
• Theoretical prediction of a two-dimensional intrinsic double-metal ferromagnetic semiconductor MnCoO4
• Intrinsic Layer-Dependent Surface Energy and Exfoliation Energy of van der Waals Materials
• Origins and dissociation of pyramidal <c + a> dislocations in magnesium and its alloys
• Tuning energy barriers by doping 2D group-IV monochalcogenides
• Strain-induced two-dimensional topological crystalline insulator
• X-ray free-electron laser observation of giant and anisotropic magnetostriction in $\beta$-O${}_2$ at 110 Tesla
• Modelling the magnetic properties of 1D arrays of FePc molecules
• Oxidation of 2D electrenes: structural transition and the formation of half-metallic channels protected by oxide layers
• Fidelity and variability in the interlayer electronic structure of the kagome superconductor CsV3Sb5
• Spin mapping of intralayer antiferromagnetism and spin-flop transition in monolayer CrTe${}_2$
• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• Selective Adsorption of a Supramolecular Structure on Flat and Stepped Gold Surfaces
• Design and Predict Tetragonal van der Waals Layered Quantum Materials of MPd${}_5$I${}_2$ (M=Ga, In and 3$d$ Transition Metals)
• Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-Learned Interatomic Potential and continuum model approaches
• Interface Characteristics at an Organic/Metal Junction: Pentacene on Cu Stepped Surfaces
• Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method
• The interplay of ferroelectricity and magneto-transport in non-magnetic moiré superlattices
• Chiral selectivity of amino acid adsorption on chiral surfaces - the case of alanine on Pt
• Nanoscale Structural and Electronic Properties of Cellulose/Graphene Interfaces
• Adsorption of a superoxo O2- species on the pure an Ca doped Sr3Ru2O7(001) surface
• Adsorption of CO on the Ca3Ru2O7(001) surface
• Stacking up electron-rich and electron-deficient monolayers to achieve extraordinary mid- to far-infrared excitonic absorption: Interlayer excitons in the C3B/C3N bilayer
• Identifying candidate hosts for quantum defects via data mining
• Winding Berry dipole on uniaxially strained graphene/hBN/hBN moiré trilayers
• Winterface: An Interface from Wannier90 to Quantum Transport
• Machine-Learned Bond-Order Potential for Exploring the Configuration Space of Carbon
• Energy, phonon, and dynamic stability criteria of 2d materials
• Adsorption and ring-opening of lactide on a chiral metal surface studied by Density Functional Theory
• Characterization of Silicon Carbide Biphenylene Network through G0W0-BSE Calculations
• Resonance Interaction Induced by Metal Surfaces Catalyses Atom Pair Breakage
• Low temperature phase of AuSn${}_4$ induced by the van der Waals interactions
• Effects of Structural Variations to X-ray Absorption Spectra of g-C${}_3$N${}_4$: Insights from DFT and TDDFT Simulations
• Combining graph deep learning and London dispersion interatomic potentials: A case study on pnictogen chalcohalides
• Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An \textit{ab-initio} study
• Symmetry-dependent antiferromagnetic proximity effects on valley splitting
• Angle-dependence of interlayer coupling in twisted transition metal dichalcogenide heterobilayers
• Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)
• Effects of thermal, elastic, and surface properties on the stability of SiC polytypes
• H2 O incorporation in the phosphorene/a-SiO2 interface: A first-principles study
• Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O system
• In-gap states and strain-tuned band convergence in layered structure trivalent iridate K0.75Na0.25IrO2
• Shell-model and first-principles calculations of vibrational, structural and ferroelectric properties of KH${}_2$PO${}_4$
• Unconventional superconductivity from electronic dipole fluctuations
• Cooperative CO${}_2$ capture via oxalate formation on metal-decorated graphene
• Thickness Dependent Magnetic Transition in Few Layer 1T Phase CrTe2
• Electrical Detection of Magnetization Switching in Single-Molecule Magnets
• Interaction between the small gas molecules and the defective WSe2 monolayer
• Transient Hydrodynamic Lattice Cooling by Picosecond Laser Irradiation of Graphite
• Discovery of Hidden Classes of Layered Electrides by Extensive High-throughput Materials Screening
• Theoretical investigation of the role of the organic cation in methylammonium lead iodide perovskite
• Structural and Vibrational Properties of the TiOPc monolayer on Ag(111)
• Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment
• Two ultra-stable novel allotropes of Tellurium few-layers
• When Surface Dynamics Fakes Symmetry -- Oxygen on Rh(100) Revisited
• Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study
• Mechanically tunable spontaneous vertical charge redistribution in few-layer WTe2
• High-$T_{\mathrm{c}}$ Ag${}_x$BC and Cu${}_x$BC superconductors accessible via topochemical reactions
• Robust large-gap topological insulator phase in transition-metal chalcogenide ZrTe${}_4$Se
• Robust two-dimensional ice on graphene built from finite-length water molecular chains
• Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen Doped Graphene
• Spin-Orbit Torque and Magnetization Switching in 2D Ferromagnetic Devices
• Deep vacancy induced low-density fluxional interfacial water
• Disassembling of TEMPO-oxidized cellulose fibers: intersheet and interchain interactions in the isolation of nanofibers and unitary chains
• Phase Transition Mechanism of Hexagonal Graphite to Hexagonal and Cubic Diamond: Ab-initio Simulation
• Tunneling Field-Effect Junctions with WS${}_2$ barrier
• Connection between water's dynamical and structural properties: insights from ab initio simulations
• Direct Deoxygenation of Phenol over Fe-based Bimetallic Surfaces using On-the-fly Surrogate Models
• Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory
• Topological Hall Effect Induced by Chiral Spin Textures at the Ferroelectric/Ferromagnetic Interface
• Bilayer Phosphorene: Effect of Stacking Order on Bandgap and its Potential Applications in Thin-Film Solar Cells
• The infrared spectra of ABC-stacking tri- and tetra-layer graphenes studied by first-principles calculations
• Corrosion of Si, C, and SiC in molten salt
• Deciphering the Intense Post-Gap Absorptions of Monolayer Transition Metal Dichalcogenides
• Moiré potential, lattice corrugation, and band gap spatial variation in a twist-free MoS2/MoTe2 heterobilayer