2.6k citations · 17k across the 173 of their papers we have counts for
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Systematic dynamical mean-field theory study of 3d perovskite oxides with uniform Coulomb interactions
Antik Sihi, Caden Ginter, Kristjan Haule +1
Strongly correlated transition-metal perovskite oxides pose a fundamental challenge for electronic-structure theory and for large-scale, data-driven materials discovery. While DFT+…
The role of the apical oxygen in cuprate high-temperature superconductors
Samuel Vadnais, Rémi Duchesne, Kristjan Haule +3
Scanning tunneling microscopy measurements exploiting the natural superstructure modulation of the cuprate superconductor BiSrCaCuO (Bi-2212) have revealed a po…
Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory
Antik Sihi, Subhasish Mandal, Kristjan Haule
We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unli…
Ferromagnetism vs. Antiferromagnetism in Narrow-Band Systems: Competition Between Quantum Geometry and Band Dispersion
Haoyu Hu, Oskar Vafek, Kristjan Haule +1
Magnetism in narrow-band systems arises from the interplay between electronic correlations, quantum geometry, and band dispersion. In particular, both ferro and anti-ferro magnets…
Variational Diagrammatic Monte-Carlo Built on Dynamical Mean-Field Theory
Yueyi Wang, Kristjan Haule
We develop a variational perturbation expansion around dynamical mean-field theory (DMFT) that systematically incorporates nonlocal correlations beyond the local correlations treat…
Spin dynamics and magnetic excitations of quasi-1D spin chain CaZnMnO
Suheon Lee, D. T. Adroja, Qing Zhang +7
To reveal the structure-property relationship in quasi-one-dimensional (1D) spin-chain system CaZnMnO, we present comprehensive results, combining basic physical characteri…
CeCoP: a unique Co-antiferromagnetic topological heavy-fermion system with -protected Kondo effect and nodal-line excitations
Haoyu Hu, Yi Jiang, Defa Liu +5
Based on high-throughput screening and experimental data, we find that CeCoP is unique in heavy-fermion materials: it has a Kondo effect at a high temperature which is none…
Towards an ab initio theory of high-temperature superconductors: a study of multilayer cuprates
Benjamin Bacq-Labreuil, Benjamin Lacasse, André-Marie S. Tremblay +2
Significant progress towards a theory of high-temperature superconductivity in cuprates has been achieved via the study of effective one- and three-band Hubbard models. Nevertheles…
Non-Fermi liquid to charge-transfer Mott insulator in flat bands of copper-doped lead apatite
Sun-Woo Kim, Kristjan Haule, Gheorghe Lucian Pascut +1
Copper-doped lead apatite, called LK-99, was initially claimed to be a room temperature superconductor driven by flat electron bands, but was later found to be a wide gap insulator…
Strong Coupling Quantum Impurity Solver on the Real and Imaginary Axes
Kristjan Haule, Yueyi Wang
The diagrammatic Monte Carlo method has so far been used mainly for weak-coupling expansions. Here we show that the strong-coupling expansion offers a key advantage: it can be impl…
Relevance of long-range screening in Mott transition examined via a hydrogen lattice
Zi-Jian Lang, Sudeshna Sen, Pak Ki Henry Tsang +3
The Mott transition, a metal-insulator transition due to strong electronic interaction, is observed in many materials without an accompanying change of system symmetry. An importan…
Quantum critical phase of FeO spans conditions of Earth's lower mantle
Wai-Ga D. Ho, Peng Zhang, Kristjan Haule +3
Earth's interior consists primarily of an insulating rocky mantle and a metallic iron-dominant core. Recent work has shown that mountain-scale structures at the core-mantle boundar…
Symmetry protected 1D chains in mixed-valence iron oxides
Denis M. Vasiukov, Ghanashyam Khanal, Ilya Kupenko +9
During the last decade of high-pressure research a whole new series of iron oxides was discovered, like FeO, FeO, FeO etc., featuring closely related struct…
Correlation-temperature phase diagram of prototypical infinite layer rare earth nickelates
Gheorghe Lucian Pascut, Lucian Cosovanu, Kristjan Haule +1
The discovery of superconductivity in hole-doped infinite layer nickelates, RNiO2 (R = Nd, Pr, La) has garnered sustained interest in the field. A definitive picture of low-energy…
Dynamic Response of an Electron Gas: Towards the Exact Exchange-Correlation Kernel
James P. F. LeBlanc, Kun Chen, Kristjan Haule +2
Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. We introduce a diag…
Band-Mott mixing hybridizes the gap in FeMoO
K. Park, G. L. Pascut, G. Khanal +9
We combined optical spectroscopy and first principles electronic structure calculations to reveal the charge gap in the polar magnet FeMoO. Iron occupation on the octah…
Anisotropy of Kondo-lattice coherence in momentum space for CeCoIn5
Mai Ye, Hsiang-Hsi Kung, Priscila F. S. Rosa +3
We study the electronic and phononic excitations of heavy-fermion metal CeCoIn by polarization-resolved Raman spectroscopy to explore the Kondo-lattice coherence. Below the coh…
Global perspectives of the bulk electronic structure of URuSi from angle-resolved photoemission
J. D. Denlinger, J. -S. Kang, L. Dudy +7
Previous high-resolution angle-resolved photoemission (ARPES) studies of URuSi have characterized the temperature-dependent behavior of narrow-band states close to the Ferm…
Orbital-selective Mott phase and non-Fermi liquid in FePS
Minsung Kim, Heung-Sik Kim, Kristjan Haule +1
The layered metal phosphorous trisulfide FePS is reported to be a Mott insulator at ambient conditions and to undergo structural and insulator-metal phase transitions under pre…
Reply to: "Extracting Kondo temperature of strongly-correlated systems from the inverse local magnetic susceptibility"
Xiaoyu Deng, Katharina M. Stadler, Kristjan Haule +4
This is a reply to A. A. Katanin's comment [A. A. Katanin, Nat. Commun. 12, 1433 (2021); arXiv:2103.02966] on our paper [X. Deng et al., Nat. Commun. 10, 2721 (2019); arXiv:1708.05…
Lattice dynamics and structural transition of the hyperhoneycomb iridate -LiIrO investigated by high-pressure Raman scattering
Sungkyun Choi, Heung-Sik Kim, Hun-Ho Kim +8
We report a polarized Raman scattering study of the lattice dynamics of -LiIrO under hydrostatic pressures up to 7.62 GPa. At ambient pressure, -LiIrO exhibit…
Electronic correlation in nearly free electron metals with beyond-DFT methods
Subhasish Mandal, Kristjan Haule, Karin M. Rabe +1
For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approxim…
Single-particle excitations in the uniform electron gas by diagrammatic Monte Carlo
Kristjan Haule, Kun Chen
We calculate the single-particle excitation spectrum and the Landau Fermi liquid parameters for the archetypal model of solids, the three-dimensional uniform electron gas, with the…
Correlation Driven Phonon Anomalies in Bulk FeSe
Ghanashyam Khanal, Kristjan Haule
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic s…