TDEP: Temperature Dependent Effective Potentials

Effects of pressure on the electronic and magnetic properties of bulk NiI2

High-throughput analysis of Fröhlich-type polaron models

Spin-current driven Dzyaloshinskii-Moriya interaction in multiferroic ${\mathrm{BiFeO}}_{3}$ from first principles

Metal-insulator crossover in monolayer MoS2.

Investigation and field effect tuning of thermoelectric properties of SnSe2 flakes

Eigenmodes of magnetic skyrmion lattices

Ab initio calculation of thermoelectric properties in 3d ferromagnets based on spin-dependent electron-phonon coupling

The impact of valley profile on the mobility and Kerr rotation of transition metal dichalcogenides

Unraveling the role of Sm 4f electrons in the magnetism of SmFeO3

A pre-time-zero spatiotemporal microscopy technique for the ultrasensitive determination of the thermal diffusivity of thin films.

Machine Learning Assisted Calculation Of Phonon Properties In Layered Systems

Strong effect of crystal structure on the proximity effect between a superconductor and monolayer of cobalt

Electrical control of spin-polarized topological currents in monolayer WTe2

Anharmonic Contributions To Lattice Thermal Conductivity

Three-dimensional ab initio description of vibration-assisted electron knock-on displacements in graphene

Spectroscopic signatures of nonpolarons: the case of diamond.

Erratum: Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands (Physical Review B (2021) 104 (235123) DOI: 10.1103/PhysRevB.104.235123)

Unraveling Heat Transport and Dissipation in Suspended MoSe 2 from Bulk to Monolayer

Interference effects in one-dimensional moiré crystals

Gate control of spin-layer-locking FETs and application to monolayer LuIO

Electronic and Thermoelectric Properties of Transition-Metal Dichalcogenides

Observation of fluctuation-mediated picosecond nucleation of a topological phase

Exploring the elastic and electronic properties of chromium molybdenum diboride alloys

Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands

TB2J: a python package for computing magnetic interaction parameters

Assessing Nickel Titanium Binary Systems Using Structural Search Methods and Ab Initio Calculations

Phonon-assisted luminescence in defect centers from many-body perturbation theory

Optical Signatures of Defect Centers in Transition Metal Dichalcogenide Monolayers

Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures

Hot-Carrier Cooling in High-Quality Graphene Is Intrinsically Limited by Optical Phonons

Bulk electronic structure of lanthanum hexaboride ($La\mathrmB_6$) by hard x-ray angle-resolved photoelectron spectroscopy

Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors

Electron mobility in monolayer WS2 encapsulated in hexagonal boron-nitride

First-principles study of spin spirals in the multiferroic $BiFeO_3$

Surface phonons: Theoretical methods and results

Electron-phonon beyond Froehlich: dynamical quadrupoles in polar and covalent solids

Phonon-limited electron mobility in Si, GaAs and GaP using plane waves and Bloch states

Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles

Heat capacity and anisotropic thermal conductivity in Cr2AlC single crystals at high temperature

The ABINIT project, impact, environment and recent developments

Engineering the dynamics of topological spin textures by anisotropic spin-orbit torques

Electrical switching of perpendicular magnetization in L10 FePt single layer

Instability of skyrmions in magnetic fields

Asymmetric skyrmion-antiskyrmion production in ultrathin ferromagnetic films

ABINIT: Overview and focus on selected capabilities

Remote free-carrier screening to boost the mobility of of Fröhlich-limited 2D semiconductors

Direct time-domain determination of electron-phonon coupling strengths in chromium

Thermoelectric properties of elemental metals from first-principles electron-phonon coupling

Magnetic instabilities in doped Fe2YZ full-Heusler thermoelectric compounds

Expansion of the spin cycloid in multiferroic BiFeO3 thin films

Spectroscopic properties of few-layer tin chalcogenides

Spin States Protected from Intrinsic Electron–Phonon Coupling Reaching 100 ns Lifetime at Room Temperature in MoSe2

The physics of single-side fluorination of graphene: DFT and DFT + U studies

Lattice dynamics and phase stability of rhombohedral antimony under high pressure

Vibrational and dielectric properties of monolayer transition metal dichalcogenides

Scaling of intrinsic domain wall magnetoresistance with confinement in electromigrated nanocontacts

Density functional perturbation theory within noncollinear magnetism

A magnetic phase diagram for nanoscale epitaxial BiFeO 3 films

Low-Energy Phases of Bi Monolayer Predicted by Structure Search in Two Dimensions

Magnetic interactions in BiFeO3 : A first-principles study

Comparison of first-principles methods to extract magnetic parameters in ultrathin films: Co/Pt(111)

Magnetic skyrmions: structure, stability, and transport phenomena

B – T phase diagram of Pd/Fe/Ir(111) computed with parallel tempering Monte Carlo

Competition of lattice and spin excitations in the temperature dependence of spin-wave properties

Stability and magnetic properties of Fe double layers on Ir (111)

The psml format and library for norm-conserving pseudopotential data curation and interoperability

Revealing the correlation between real-space structure and chiral magnetic order at the atomic scale

Stabilizing spin spirals and isolated skyrmions at low magnetic field exploiting vanishing magnetic anisotropy

Current-Induced Skyrmion Generation through Morphological Thermal Transitions in Chiral Ferromagnetic Heterostructures

BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients

Domain walls and Dzyaloshinskii-Moriya interaction in epitaxial Co/Ir(111) and Pt/Co/Ir(111)

Vibrational and dielectric properties of the bulk transition metal dichalcogenides

Trochoidal motion and pair generation in skyrmion and antiskyrmion dynamics under spin–orbit torques

From one to three, exploring the rungs of Jacob’s ladder in magnetic alloys

Competition of Dzyaloshinskii-Moriya and Higher-Order Exchange Interactions in Rh/Fe Atomic Bilayers on Ir(111)

The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

Electron-Beam Manipulation of Silicon Dopants in Graphene

Revisiting spin cycloids in multiferroic BiFeO\$\_3\$

Hybrid quantum anomalous Hall effect at graphene-oxide interfaces

Thermoelectric properties of heavily-doped Fe2YZ full-Heusler compounds

Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides

Quantitative Agreement between Electron-Optical Phase Images of $WSe_2$ and Simulations Based on Electrostatic Potentials that Include Bonding Effects

Conflicting evidence for ferroelectricity

Localization of electrons and magnetization in fluoro-graphene: A DFT+ U study

Dzyaloshinskii-Moriya interaction at an antiferromagnetic interface: First-principles study of Fe/Ir bilayers on Rh(001)

Erratum:Temperature dependence of the electronic structure of semiconductors and insulators[J. Chem. Phys. 143, 102813 (2015)]

Enhanced skyrmion stability due to exchange frustration

Zhao et al. Reply

Strain-induced effects in the electronic and spin properties of a monolayer of ferromagnetic GdAg2

Two-step phase transition in SnSe and the origins of its high power factor from first principles

Engineering skyrmions in transition-metal multilayers for spintronics

How to reveal metastable skyrmionic spin structures by spin-polarized scanning tunneling microscopy

Recent developments in the ABINIT software package

First-Principles Study of the Thermoelectric Properties of SrRuO3

High Temperature Ferromagnetism in a GdAg2 Monolayer

Non-monotonous anisotropy in charge conduction induced by antiferrodistortive transition in metallic SrTiO3

Quasi-One-Dimensional Metal-Insulator Transitions in Compound Semiconductor Surfaces

Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Giant magnetization canting due to symmetry breaking in zigzag Co chains on Ir(001)

Electrical detection of magnetic skyrmions by tunnelling non-collinear magnetoresistance

Topological orbital magnetization and emergent Hall effect of an atomic-scale spin lattice at a surface

Computational benchmarking for ultrafast electron dynamics: wavefunction methods vs density functional theory

Temperature dependence of the electronic structure of semiconductors and insulators

Thermal conductivity in PbTe from first principles

Correction to Aluminum Conducts Better than Copper at the Atomic Scale: A First-Principles Study of Metallic Atomic Wires

Are Hydrogen-Bonded Charge Transfer Crystals Room Temperature Ferroelectrics?

Tailoring magnetic skyrmions in ultra-thin transition metal films

Effect of hydrostatic pressure on the thermoelectric properties of Bi2 Te3

First-principles study of the lattice dynamical properties of strontium ruthenate

Ab initio calculation of the thermal conductivity of indium antimonide

Cumulant expansion for phonon contributions to the electron spectral function

Density Functional Perturbation Theory

First Principles Explanation of the Positive Seebeck Coefficient of Lithium

Doping-induced dimensional crossover and thermopower burst in Nb-doped SrTiO$_3$ superlattices

Role of Dynamical Instability in the Ab~Initio Phase Diagram of Calcium

Mechanism for the alpha -> epsilon phase transition in iron

The high conductivity of iron and thermal evolution of the Earth's core

LaAu2 and CeAu2 surface intermetallic compounds grown by high-temperature deposition on Au(111)

Ab initio calculation of spin-dependent electron-phonon coupling and transport in iron and cobalt

First-principles study of transport properties in Os and OsSi

Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions

Effects of biaxial strain on bulk 8\% yttria-stabilised zirconia ion conduction through molecular dynamics

Thermopower in oxide heterostructures: The importance of being multiple-band conductors

Implementation of Density-Functional Perturbation Theory within ABINIT: Proj ector Augmented-Waves and Spin-Orbit

Simulations of REBaCo$_2$O$_{5.5}$ (REGd, La, Y) cathode materials through energy minimisation and molecular dynamics

Aluminum Conducts Better than Copper at the Atomic Scale: A First-Principles Study of Metallic Atomic Wires

Thermodynamic, thermoelectric, and magnetic properties of FeSb2: A combined first-principles and experimental study

Electronic properties of the Mg2Si thermoelectric material investigated by linear-response density-functional theory

BiFeO3 Films under Tensile Epitaxial Strain from First Principles

Density functional theory beyond the linear regime: Validating an adiabatic local density approximation

A theoretical approach to iron-based superconductors

Rare-earth surface alloying: a new phase for GdAu$_2$

Propriétés structurales et di$\backslash$electriques de BiFeO\_3 en couche mince

Competing phases in BiFeO\$\_3\$ thin films under compressive epitaxial strain

Bridging Multiferroic Phase Transitions by Epitaxial Strain in BiFeO3

Phases of Polonium via Density Functional Theory

Evidence for Room-Temperature Multiferroicity in a Compound with a Giant Axial Ratio

Demixing processes in AgPd superlattices

ABINIT: First-principles approach to material and nanosystem properties

First-Principles conductance of nanoscale junctions from the polarizability of finite systems

Mechanisms of exchange bias with multiferroic BiFeO\$\_3\$ epitaxial thin films

Sharing electronic structure and crystallographic data with ETSF_IO

Specification of an extensible and portable file format for electronic structure and crystallographic data

Density Functional Perturbation Threory with Spin-Orbit Coupling: the case of Pb

Modeling the dissociation and ionization of a sputtered organic molecule

Phonon band structure and electron-phonon interactions in metallic nanowires

Ab-initio density functional study of defect-free and defective CdO

A brief introduction to the ABINIT software project

Why is Iridium the best substrate for single crystal diamond growth?

Atomic structure of the Te/Si(100)-2x1 surface

Catalyst consumption during growth of carbon nanofilaments on Pd seeds

Anomalous ESR behavior of carbon nanofilaments grown from palladium seeds

Electronic structure of Ag-Pd heterostructures

Metals at finite temperature: a modified smearing scheme

Structural and electronic properties of Ag--Pd superlattices

Ab initio study of MoS2 nanotube bundles

First-principles calculation of the electronic, dielectric, and dynamical properties of CaF2

First-principles computation of material properties: the ABINIT software project

Smearing scheme for finite-temperature electronic-structure calculations