Publications (111)
A valence bond liquid on the honeycomb lattice
Simon A. J. Kimber, I. I. Mazin, Juan Shen +5
Ab initio determination of spin Hamiltonians with anisotropic exchange interactions: the case of the pyrochlore ferromagnet Lu$_2$V$_2$O$_7$
Kira Riedl, Daniel Guterding, Harald O. Jeschke +2
Unveiling the microscopic nature of correlated organic conductors: the case of kappa-(BEDT-TTF)2Cu[N(CN)2]BrxCl1-x
Johannes Ferber, Kateryna Foyevtsova, Harald O. Jeschke +1
Interplay of nematic and magnetic orders in FeSe under pressure
Daniel D. Scherer, Anthony Jacko, Christoph Friedrich +4
The J_1-J_2 model revisited : Phenomenology of CuGeO_3
V. N. Muthukumar, Claudius Gros, Roser Valenti +6
Effect of isoelectronic doping on honeycomb lattice iridate A_2IrO_3
S. Manni, Sungkyun Choi, I. I. Mazin +5
Models and Materials for Generalized Kitaev Magnetism
Stephen M. Winter, Alexander A. Tsirlin, Maria Daghofer +4
First principles electronic structure of spinel LiCr2O4: A possible half-metal?
Markus Lauer, Roser Valenti, H. C. Kandpal +2
Origin of the insulating state in honeycomb iridates and rhodates
I. I. Mazin, S. Manni, K. Foyevtsova +3
A General Mechanism for Orbital Selective Phase Transitions
Yu-Zhong Zhang, Hunpyo Lee, Hai-Qing Lin +3
Fermi surface topology of LaFePO and LiFeP
Johannes Ferber, Harald O. Jeschke, Roser Valenti
Non-trivial role of interlayer cation states in iron-based superconductors
Daniel Guterding, Harald O. Jeschke, I. I. Mazin +3
Challenges in Design of Kitaev Materials: Magnetic Interactions from Competing Energy Scales
Stephen M. Winter, Ying Li, Harald O. Jeschke +1
Uniaxial versus hydrostatic pressure-induced phase transitions in CaFe2As2 and BaFe2As2
Milan Tomic, Roser Valenti, Harald O. Jeschke
Physisorption of an organometallic platinum complex on silica. An ab initio study
Juan Shen, Kaliappan Muthukumar, Harald O. Jeschke +1
Semiclassical approximation solved by Monte Carlo as an efficient impurity solver for dynamical mean field theory and its cluster extensions
Hunpyo Lee, Yu-Zhong Zhang, Hoonkyung Lee +3
Ab initio analysis of the tight-binding parameters and magnetic interactions in Na2IrO3
Kateryna Foyevtsova, Harald O. Jeschke, I. I. Mazin +2
Temperature dependence of structural and electronic properties of the spin-liquid candidate kappa-(BEDT-TTF)2Cu2(CN)3
Harald O. Jeschke, Mariano de Souza, Roser Valenti +3
A Microscopic Model of Non-Reciprocal Optical Effects in Cr_2 O_3
V. N. Muthukumar, Roser Valenti, Claudius Gros
Analysis of spin density wave conductivity spectra of iron pnictides in the framework of density functional theory
Johannes Ferber, Yu-Zhong Zhang, Harald O. Jeschke +1
Ab initio investigation of VOSeO3, a spin gap system with coupled spin dimers
Roser Valenti, T. Saha-Dasgupta, F. Mila
Microscopic origin of pressure-induced phase transitions in iron-pnictide $AFe_2As_2$ superconductors: an {ab initio} molecular-dynamics study
Yu-Zhong Zhang, Hem C. Kandpal, Ingo Opahle +2
Dynamical cluster approximation within an augmented plane-wave framework: Spectral properties of SrVO$_3$
Hunpyo Lee, Kateryna Foyevtsova, Johannes Ferber +3
The Mott-Hubbard Transition on the D=infinity Bethe Lattice
Claudius Gros, Wolfgang Wenzel, Roser Valenti +2
Effect of dopant atoms on local superexchange in cuprate superconductors: a perturbative treatment
Kateryna Foyevtsova, Roser Valenti, P. J. Hirschfeld
Correlation effects in the tetragonal and collapsed tetragonal phase of CaFe2As2
Jean Diehl, Steffen Backes, Daniel Guterding +2
Role of vertex corrections in the matrix formulation of the random phase approximation for the multiorbital Hubbard model
Michaela Altmeyer, Daniel Guterding, P. J. Hirschfeld +3
Can a frustrated spin-cluster model describe the low-temperature physics of NaV_2O_5 ?
Claudius Gros, Roser Valenti, J. V. Alvarez +2
Theory of Non-Reciprocal Optical Effects in Antiferromagnets: The Case Cr_2O_3
V. N. Muthukumar, Roser Valenti, Claudius Gros
Nature of the spin-singlet ground state in CaCuGe2O6
Roser Valenti, T. Saha-Dasgupta, Claudius Gros
First principles determination of the model parameters in $κ$-(ET)$_2$Cu$_2$(CN)$_3$
Harald O. Jeschke, Hem C. Kandpal, Ingo Opahle +2
Influence of molecular conformations on the electronic structure of organic charge transfer salts
Daniel Guterding, Roser Valenti, Harald O. Jeschke
Near-degeneracy of extended $s + d_{x^2-y^2}$ and $d_{xy}$ order parameters in quasi-two-dimensional organic superconductors
Daniel Guterding, Michaela Altmeyer, Harald O. Jeschke +1
Can the Mott Insulator TiOCl be Metallized by Doping? A First-Principles Study
Yu-Zhong Zhang, Kateryna Foyevtsova, Harald O. Jeschke +2
Possible origin of the reduced magnetic moment in iron pnictides: A dynamical mean field theory study
Hunpyo Lee, Yu-Zhong Zhang, Harald O. Jeschke +1
Electronic excitations in $γ$-Li$_2$IrO$_3$
Ying Li, Stephen M. Winter, Harald O. Jeschke +1
Barlowite as a canted antiferromagnet: theory and experiment
Harald O. Jeschke, Francesc Salvat-Pujol, Elena Gati +5
Localized versus itinerant states created by multiple oxygen vacancies in SrTiO3
Harald O. Jeschke, Juan Shen, Roser Valenti
Comparing charge transfer tuning effects by chemical substitution and uniaxial pressure in the organic charge transfer complex tetramethoxypyrene-tetracyanoquinodimethane
Milan Rudloff, Kai Ackermann, Michael Huth +9
Surface excitations in the modelling of electron transport for electron- beam-induced deposition experiments
Francesc Salvat-Pujol, Roser Valenti, Wolfgang S. Werner
Superconductivity in correlated BEDT-TTF molecular conductors: critical temperatures and gap symmetries
Karim Zantout, Michaela Altmeyer, Steffen Backes +1
Cu-based metalorganic systems: an ab initio study of the electronic structure
L. Andrea Salguero, Harald O. Jeschke, Badiur Rahaman +4
Proposed Orbital Ordering in MnV2O4 from First-principles Calculations
S. Sarkar, T. Maitra, Roser Valenti +1
Basic electronic properties of iron selenide under variation of structural parameters
Daniel Guterding, Harald O. Jeschke, Roser Valenti
Electron dichotomy on the SrTiO$_3$ defect surface augmented by many-body effects
Frank Lechermann, Harald O. Jeschke, Aaram J. Kim +2
Ab-initio perspective on structural and electronic properties of iron-based superconductors
Daniel Guterding, Steffen Backes, Milan Tomic +2
Proposed low energy model Hamiltonian for spin-gapped system CuTe2O5
Hena Das, T. Saha-Dasgupta, Claudius Gros +1
The antiferromagnetic/paramagnetic transition in mixed-spin compounds R2BaNiO5
J. V. Alvarez, Roser Valenti
Fermi-surface properties of the perovskite superconductors Claudius Gros
Roser Valenti
Reduction of magnetic interlayer coupling in barlowite through isoelectronic substitution
Daniel Guterding, Roser Valenti, Harald O. Jeschke
Magnetism, spin texture and in-gap states: Atomic specialization at the surface of oxygen-deficient SrTiO$_3$
Michaela Altmeyer, Harald O. Jeschke, Oliver Hijano-Cubelos +7
Magnon splitting induced by charge ordering in NaV_2O_5
Cladius Gros, Roser Valenti
Spin-charge separation at small lengthscales in the 2D t-J model
Claudius Gros, Roser Valenti
Low-temperature structural investigations of the frustrated quantum antiferromagnets Cs2CuCl(4-x)Br(x)
Natalija van Well, Kateryna Foyevtsova, Saskia Gottlieb-Schoenmeyer +9
Pressure-driven phase transitions in correlated systems
Yu-Zhong Zhang, Ingo Opahle, Harald O. Jeschke +1
Orbital order in ZnV$_2$O$_4$
Tulika Maitra, Roser Valenti
Transition to collapsed tetragonal phase in CaFe2As2 single crystals as seen by 57Fe Mossbauer spectroscopy
Sergey L. Bud'ko, Xiaoming Ma, Milan Tomic +3
Revision of model parameters for kappa-type charge transfer salts: an ab initio study
Hem C. Kandpal, Ingo Opahle, Yu-Zhong Zhang +2
Ab initio study of the two-dimensional metallic state at the surface of SrTiO3: importance of oxygen vacancies
Juan Shen, Hunpyo Lee, Roser Valenti +1
A microscopic model for a class of mixed-spin quantum antiferromagnets
J. V. Alvarez, Roser Valenti, A. Zheludev
Microscopic nature of correlations in multi-orbital AFe2As2 (A=K, Rb, Cs): Hund's coupling versus Coulomb repulsion
Steffen Backes, Harald O. Jeschke, Roser Valenti
Giant pressure-induced volume collapse in the pyrite mineral MnS2
Simon A. J. Kimber, Ashkan Salamat, Shaun R. Evans +8
Importance of Itinerancy and Quantum Fluctuations for the Magnetism in Iron Pnictides
Yu-Zhong Zhang, Hunpyo Lee, Ingo Opahle +2
Dynamics and fragmentation mechanism of (CH3-C5H4)Pt(CH3)3 on SiO2 Surfaces
K. Muthukumar, Harald O Jeschke, Roser Valenti
Formation of Hubbard-like bands as a fingerprint of strong electron-electron interactions in FeSe
Matthew D. Watson, Steffen Backes, Amir A. Haghighirad +4
Microscopic modeling of a spin crossover transition
Harald O. Jeschke, L. Andrea Salguero, Badiur Rahaman +5
Evidence for eight node mixed-symmetry superconductivity in a correlated organic metal
Daniel Guterding, Sandra Diehl, Michaela Altmeyer +10
Probing $α$-RuCl$_3$ Beyond Magnetic Order: Effects of Temperature and Magnetic Field
Stephen M. Winter, Kira Riedl, David Kaib +2
Dynamics of tungsten hexacarbonyl, dicobalt octacarbonyl and their fragments adsorbed on silica surfaces
Kaliappan Muthukumar, Roser Valenti, Harald O. Jeschke
TiOCl, an orbital-ordered system?
T. Saha-Dasgupta, Roser Valenti, H. Rosner +1
Dzyaloshinskii-Moriya interaction in NaV$_2$O$_5$: a microscopic study
Roser Valenti, Claudius Gros, Wolfram Brenig
Trends in pressure-induced layer-selective half-collapsed tetragonal phases in the iron-based superconductor family $Ae{}A$Fe$_4$As$_4$
Vladislav Borisov, Paul C. Canfield, Roser Valenti
Quantum spin Hall effect in rutile-based oxide multilayers
J. L. Lado, Daniel Guterding, Paolo Barone +2
Origin of the superconducting state in the collapsed tetragonal phase of KFe2As2
Daniel Guterding, Steffen Backes, Harald O. Jeschke +1
Determination of magnetic form factors for organic charge transfer salts: a first principles investigation
Francesc Salvat-Pujol, Harald O. Jeschke, Roser Valenti
Orbital selective phase transition induced by different magnetic states: A dynamical cluster approximation study
Hunpyo Lee, Yu-Zhong Zhang, Harald O. Jeschke +1
Two pressure-induced transitions in TiOCl: Mott insulator to anisotropic metal
Yu-Zhong Zhang, Harald O. Jeschke, Roser Valenti
Electronic and magnetic structure of CsV$_2$O$_5$
Roser Valenti, T. Saha-Dasgupta
Importance of anisotropy in the spin-liquid candidate Me3EtSb[Pd(dmit)2]2
A. C. Jacko, Luca F. Tocchio, Harald O. Jeschke +1
Similarities between structural distortions under pressure and chemical doping in superconducting BaFe2As2
Simon A. J. Kimber, Andreas Kreyssig, Yu-Zhong Zhang +11
Cu-Sb dumbbell arrangement in the spin-orbital liquid candidate Ba$_3$CuSb$_2$O$_9$
Michaela Altmeyer, Frederic Mila, Andrew Smerald +1
Simulation of structural and electronic properties of amorphous tungsten oxycarbides
Kaliappan Muthukumar, Roser Valenti, Harald O. Jeschke
Importance of Spin-Orbit Coupling in Organic BEDT-TTF and BEDT-TSF Salts
Stephen M. Winter, Kira Riedl, Roser Valenti
Simulation of electron transport in electron beam induced deposition of nanostructures
Francesc Salvat-Pujol, Harald O. Jeschke, Roser Valenti
Theoretical prediction of a strongly correlated Dirac metal
I. I. Mazin, Harald O. Jeschke, Frank Lechermann +4
Electronic structure and de Haas-van Alphen frequencies in KFe2As2 within LDA+DMFT
Steffen Backes, Daniel Guterding, Harald O. Jeschke +1
Effects of Fe substitution on the electronic, transport, and magnetic properties of ZnGa$_2$O$_4$: A systematic ab-initio study
Leonardo Pisani, Tulika Maitra, Roser Valenti
Ab-initio Phonon Calculations for the layered compound TiOCl
Leonardo Pisani, Roser Valenti
Itinerant Nature of Magnetism in Iron Pnictides: A first principles study
Yu-Zhong Zhang, Ingo Opahle, Harald O. Jeschke +1
Uniaxial stress effects on the structural and electronic properties of BaFe2As2 and CaFe2As2
Milan Tomic, Harald O. Jeschke, Rafael M. Fernandes +1
Novel Nonreciprocal Acoustic Effects in Antiferromagnets
Roser Valenti, Claudius Gros, V. N. Muthukumar
Evidence for electronically-driven ferroelectricity in the family of strongly correlated dimerized BEDT-TTF molecular conductors
Elena Gati, Jonas K. H. Fischer, Peter Lunkenheimer +10
Role of layer packing for the electronic properties of the organic superconductor (BEDT-TTF)$_2$Ag(CF$_3$)$_4$(TCE)
Michaela Altmeyer, Roser Valenti, Harald O. Jeschke
Orbital Selective Phase Transition
Yao Yao, Yu-Zhong Zhang, Hunpyo Lee +4
Classical and ab initio preparation of reliable structures for polymeric coordination compounds
Harald O. Jeschke, L. Andrea Salguero, Roser Valenti +3
Microscopic model for the novel frustrated Cu(II)-spin tetrahedron-based Cu4Te5O12X4 (X=Cl, Br) systems
Badiur Rahaman, Harald O. Jeschke, Roser Valenti +1
Na2V3O7, a frustrated nanotubular system with spin-1/2 diamond rings
T. Saha-Dasgupta, Roser Valenti, F. Capraro +1
Prospect of quantum anomalous Hall and quantum spin Hall effect in doped kagome lattice Mott insulators
Daniel Guterding, Harald O. Jeschke, Roser Valenti
Breakdown of Magnons in a Strongly Spin-Orbital Coupled Magnet
Stephen M. Winter, Kira Riedl, Pavel A. Maksimov +3
Dynamical cluster approximation study of the anisotropic two-orbital Hubbard model
Hunpyo Lee, Yu-Zhong Zhang, Harald O. Jeschke +2