First-principles calculation of atomic forces and structural distortions in strongly correlated materials.

We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and, thereby, determine atomic displacements and structural transformations induced by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented with the linear-response formalism regarding atomic displacements. We apply this new technique to explore structural transitions of prototypical correlated systems such as elemental hydrogen, SrVO3, and KCuF3.

• Publication year

  2013

• Venue

  Physical Review Letters

• Publication date

  2013-11-18

• Fields of study

  Medicine, Materials Science, Physics

• Identifiers
  DOI 10.1103/PhysRevLett.112.146401arXiv 1311.4493PMID 24765993
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Electronic correlations at the α-γ structural phase transition in paramagnetic iron.

  2010cited by this paper
• QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

  2009cited by this paper
• Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3.

  2008cited by this paper
• Collapse of magnetic moment drives the Mott transition in MnO.

  2007cited by this paper
• NiO: correlated band structure of a charge-transfer insulator.

  2007cited by this paper
• Complexity in Strongly Correlated Electronic Systems

  2005cited by this paper
• The alpha-gamma transition of cerium is entropy driven.

  2005cited by this paper
• Many-body electronic structure of americium metal.

  2005cited by this paper
• Calculated Phonon Spectra of Plutonium at High Temperatures

  2003cited by this paper
• Mutual experimental and theoretical validation of bulk photoemission spectra of Sr1-xCaxVO3.

  2003cited by this paper
• Mott transition and suppression of orbital fluctuations in orthorhombic 3d1 perovskites.

  2003cited by this paper
• Linear response calculations of lattice dynamics in strongly correlated systems.

  2002cited by this paper
• Correlated electrons in delta-plutonium within a dynamical mean-field picture.

  2001cited by this paper
• Orbital physics in transition-metal oxides

  2000cited by this paper
• Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators.

  1995cited by this paper
• Monte Carlo method for magnetic impurities in metals.

  1986cited by this paper

• Self-Consistent Determination of Single-Impurity Anderson Model Using Hybrid Quantum-Classical Approach on a Spin Quantum Simulator.

  2024cites this paper
• Self-consistent ladder dynamical vertex approximation

  2021cites this paper
• Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism

  2020cites this paper
• DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages

  2020cites this paper
• Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations

  2020cites this paper
• Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning

  2020cites this paper
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO

  2020cites this paper
• Efficient lattice dynamics calculations for correlated materials with DFT+DMFT

  2020cites this paper
• Group theoretical approach to computing phonons and their interactions

  2019cites this paper
• Novel quantum-based interatomic potentials applied to magnesium and its alloys

  2019cites this paper
• Electronic correlations in dense iron: from moderate pressure to Earth’s core conditions

  2019cites this paper
• Lattice dynamics of palladium in the presence of electronic correlations

  2018cites this paper
• Toward a predictive theory of correlated materials

  2018cites this paper
• A unified and efficient theory for the structural properties of actinides and phases of plutonium

  2018cites this paper
• Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of Ca_{2}RuO_{4}.

  2018cites this paper
• In situ strain tuning of the metal-insulator-transition of Ca2RuO4 in angle-resolved photoemission experiments

  2018cites this paper
• Charge transfer driven emergent phenomena in oxide heterostructures

  2017cites this paper
• Mott transition and magnetic collapse in iron-bearing compounds under high pressure

  2017cites this paper
• Magnetic ground state of SrRuO3 thin film and applicability of standard first-principles approximations to metallic magnetism

  2017cites this paper
• Anharmonic Phonons in Graphene from First Principles

  2017cites this paper
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials

  2017cites this paper
• First-Principle Predictions of Electronic Properties and Half-Metallic Ferromagnetism in Vanadium-Doped Rock-Salt SrO

  2017cites this paper
• Structural and chemical contributions on solubility of silicon and carbon in ferrite studied by first-principles calculations

  2017cites this paper
• Reduced density-matrix functionals from many-particle theory

  2017cites this paper
• Dynamical Mean Field Theory for Oxide Heterostructures

  2016cites this paper
• Recent progress in simulations of the paramagnetic state of magnetic materials

  2016cites this paper
• Phase Diagram and Electronic Structure of Praseodymium and Plutonium

  2015cites this paper
• Free Energy from Stationary Implementation of the DFT+DMFT Functional.

  2015cites this paper
• Hellmann–Feynman forces within the DFT + U in Wannier functions basis

  2014cites this paper
• Ψ k Scientific Highlight Of The Month

  year unknowncites this paper