- Home
- Publications
- Publication Search
- Publication Details
Title
Systematic beyond-DFT study of binary transition metal oxides
Authors
Keywords
-
Journal
npj Computational Materials
Volume 5, Issue 1, Pages -
Publisher
Springer Science and Business Media LLC
Online
2019-11-29
DOI
10.1038/s41524-019-0251-7
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Connection between Mott physics and crystal structure in a series of transition metal binary compounds
- (2019) Nicola Lanatà et al. npj Computational Materials
- Scalable GW software for quasiparticle properties using OpenAtom
- (2019) Minjung Kim et al. COMPUTER PHYSICS COMMUNICATIONS
- Structural predictions for Correlated Electron Materials Using the Functional Dynamical Mean Field Theory Approach
- (2018) Kristjan Haule JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
- Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
- (2018) Kamal Choudhary et al. Scientific Data
- Toward a predictive theory of correlated materials
- (2018) Paul R. C. Kent et al. SCIENCE
- Improved electronic structure and magnetic exchange interactions in transition metal oxides
- (2017) Priya Gopal et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- How Correlated is the FeSe/SrTiO3 System?
- (2017) Subhasish Mandal et al. PHYSICAL REVIEW LETTERS
- Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides
- (2015) Dong-Hwa Seo et al. PHYSICAL REVIEW B
- Microscopic nature of correlations in multiorbitalAFe2As2(A=K,Rb,Cs): Hund's coupling versus Coulomb repulsion
- (2015) Steffen Backes et al. PHYSICAL REVIEW B
- Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory
- (2015) Kristjan Haule PHYSICAL REVIEW LETTERS
- Covalency in transition-metal oxides within all-electron dynamical mean-field theory
- (2014) Kristjan Haule et al. PHYSICAL REVIEW B
- Pressure suppression of electron correlation in the collapsed tetragonal phase ofCaFe2As2: A DFT-DMFT investigation
- (2014) Subhasish Mandal et al. PHYSICAL REVIEW B
- Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
- (2013) Burak Himmetoglu et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Density Functional Theory and Beyond for Band-Gap Screening: Performance for Transition-Metal Oxides and Dichalcogenides
- (2013) Wenqing Li et al. Journal of Chemical Theory and Computation
- FHI-gap: A code based on the all-electron augmented plane wave method
- (2012) Hong Jiang et al. COMPUTER PHYSICS COMMUNICATIONS
- Nature of magnetic excitations in superconducting BaFe1.9Ni0.1As2
- (2012) Mengshu Liu et al. Nature Physics
- Optical and energy-loss spectra of the antiferromagnetic transition metal oxides MnO, FeO, CoO, and NiO including quasiparticle and excitonic effects
- (2012) Claudia Rödl et al. PHYSICAL REVIEW B
- Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
- (2012) Vladan Stevanović et al. PHYSICAL REVIEW B
- Experimental and Theoretical Evidence for Pressure-Induced Metallization in FeO with Rocksalt-Type Structure
- (2012) Kenji Ohta et al. PHYSICAL REVIEW LETTERS
- Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
- (2011) Z. P. Yin et al. NATURE MATERIALS
- Dynamical mean-field theory within the full-potential methods: Electronic structure ofCeIrIn5,CeCoIn5, andCeRhIn5
- (2010) Kristjan Haule et al. PHYSICAL REVIEW B
- First-principles modeling of localizeddstates with theGW@LDA+Uapproach
- (2010) Hong Jiang et al. PHYSICAL REVIEW B
- Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO
- (2009) C. Rödl et al. PHYSICAL REVIEW B
- Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
- (2009) Fabien Tran et al. PHYSICAL REVIEW LETTERS
- Collapse of magnetic moment drives the Mott transition in MnO
- (2008) Jan Kuneš et al. NATURE MATERIALS
- Calculated Momentum Dependence of Zhang-Rice States in Transition Metal Oxides
- (2008) Quan Yin et al. PHYSICAL REVIEW LETTERS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search