Search Results - "Lechermann, F"

Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals by Amadon, B., Lechermann, F., Georges, A., Jollet, F., Wehling, T. O., Lichtenstein, A. I.

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Nature of the Mott transition in Ca2RuO4 by Gorelov, E, Karolak, M, Wehling, T O, Lechermann, F, Lichtenstein, A I, Pavarini, E

“…We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We…”
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Getting back to NaxCoO2: Spectral and thermoelectric properties by Boehnke, L., Lechermann, F.

“…Sodium cobaltate NaxCoO2 as dopable strongly correlated layered material with a triangular sublattice still poses a challenging problem in condensed matter…”
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Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials by Lechermann, F., Georges, A., Poteryaev, A., Biermann, S., Posternak, M., Yamasaki, A., Andersen, O. K.

“…A versatile method for combining density functional theory in the local density approximation with dynamical mean-field theory (DMFT) is presented. Starting…”
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Realistic many-body approaches to materials with strong nonlocal correlations by Lechermann, F., Lichtenstein, A. I., Potthoff, M.

“…Many of the fascinating and unconventional properties of several transition-metal compounds with partially filled d -shells are due to strong electronic…”
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First-principles investigation of the Ni–Fe–Al system by Lechermann, F., Fähnle, M., Sanchez, J.M.

“…By combining ab initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni–Fe–Al in the ground state and…”
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Electronic correlations, magnetism, and structure of Fe-Al subsystems: An LDA + U study by Lechermann, F., Fähnle, M., Meyer, B., Elsässer, C.

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Getting back to Na x CoO 2 : Spectral and thermoelectric properties by Boehnke, L., Lechermann, F.

“…Sodium cobaltate Na x CoO 2 as dopable strongly correlated layered material with a triangular sublattice still poses a challenging problem in condensed matter…”
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Getting back to Na sub(x)CoO sub(2): Spectral and thermoelectric properties by Boehnke, L, Lechermann, F

“…Sodium cobaltate Na sub(x)CoO sub(2) as dopable strongly correlated layered material with a triangular sublattice still poses a challenging problem in…”
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Ab-initio statistical mechanics for ordered compounds: single-defect theory vs. cluster-expansion techniques by Drautz, R., Schultz, I., Lechermann, F., Fähnle, M.

“…An explicit link is established between the two types of ab‐initio statistical mechanics for ordered compounds, the single‐defect theory which is used for low…”
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Ab-initio Statistical Mechanics for the Phase Diagram of NiAl Including the Effect of Vacancies by Lechermann, F., Fähnle, M.

“…This note contributes to the calculation of the NiAl phase diagram by allowing for phases in the fcc parent lattice composed of four simple cubic sublattices,…”
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Magnetism, Spin Texture, and In-Gap States: Atomic Specialization at the Surface of Oxygen-Deficient SrTiO3 by Altmeyer, M, Jeschke, Ho, Hijano-Cubelos, O, Martins, C, Lechermann, F, Koepernik, K, Santander-Syro, Af, Rozenberg, Mj, Valenti, R, Gabay, M

“…Motivated by recent spin-and angular-resolved photoemission (SARPES) measurements of the two-dimensional electronic states confined near the (001) surface of…”
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Neutron scattering investigations of magnetism and competing interactions in 2D van der Waals layered materials by Calder, S., Bai, X., Haglund, A., Liu, Y., Pajerowski, D. M., Cao, H., Williams, T., Kolesnikov, A. I., Granroth, G. E., Garlea, V. O., Lechermann, F., May, A. F., Mandrus, D.

“…Abstract only…”
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Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS3 by LECHERMANN, Frank, BIERMANN, Silke, GEORGES, Antoine

“…The underlying mechanism of the metal-to-insulator transition (MIT) in BaVS3 is investigated, using dynamical mean-field theory in combination with density…”
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Nature of the Mott Transition in Ca 2 RuO 4 by Gorelov, E., Karolak, M., Wehling, T. O., Lechermann, F., Lichtenstein, A. I., Pavarini, E.

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Thermodynamic properties from ab-initio calculations: New theoretical developments, and applications to various materials systems by Fähnle, Manfred, Drautz, Ralf, Lechermann, Frank, Singer, Reinhard, Diaz-Ortiz, Alejandro, Dosch, Helmut

“…The great power of the cluster‐expansion method for atomistic simulations of the ground state properties and the thermodynamic properties of multi‐component…”
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Realistic many-body approaches to materials with strong nonlocal correlations by Lechermann, F, Lichtenstein, A. I, Potthoff, M

“…Eur. Phys. J. Special Topics 226, 2591 (2017) Many of the fascinating and unconventional properties of several transition-metal compounds with partially filled…”
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Three-dimensionality of mobile electrons at X-ray-irradiated LaAlO$_3$/SrTiO$_3$ interfaces by Strocov, V. N, Husanu, M. -A, Chikina, A, Lev, L. L, Rogalev, V. A, Schmitt, T, Lechermann, F

“…Effects of X-ray irradiation on the electronic structure of LaAlO$_3$/SrTiO$_3$ (LAO/STO) samples, grown at low oxygen pressure and post-annealed ex-situ till…”
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Interorbital Charge Transfers and Fermi-Surface Deformations in Strongly Correlated Metals: Models, BaVS3 and NaxCoO2 by Lechermann, Frank, Biermann, Silke, Georges, Antoine

“…Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that…”
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Electronic phase separation at LaAlO3/SrTiO3 interfaces tunable by oxygen deficiency by Strocov, V. N, Chikina, A, Caputo, M, Husanu, M. -A, Bisti, F, Bracher, D, Schmitt, T, Granozio, F. Miletto, Vaz, C. A. F, Lechermann, F

“…Phys. Rev. Materials 3, 106001 (2019) Electronic phase separation is crucial for the fascinating macroscopic properties of the LaAlO3/SrTiO3 (LAO/STO) paradigm…”
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