Peter Blaha

TU Wien — Austria

Physics and Astronomy · Physical Sciences

87h-index45.5kcitations483works11.32yr avg
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Research Topics

Advanced Chemical Physics Studies(97), Rare-earth and actinide compounds(77), Magnetic and transport properties of perovskites and related materials(54), Advanced Condensed Matter Physics(54), Physics of Superconductivity and Magnetism(53)

Publications483 total

Engineering surface dipoles on mixed conducting oxides with ultra-thin oxide decoration layers
Nature Communications·2024· 24 citedOpen Access
Nonzero spontaneous electric polarization in metals: novel predictive methods and applications
Scientific Reports·2024· 3 citedOpen Access
CoTeO<sub>4</sub> – a wide-bandgap material adopting the dirutile structure type
Materials Advances·2024· 7 citedOpen Access
Origin of the success of mGGAs for bandgaps
The Journal of Chemical Physics·2023· 6 citedOpen Access
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Nature Reviews Physics·2023· 64 citedOpen Access
Engineering surface dipoles on mixed conducting oxides with ultra-thin oxide decoration layers
2023Open Access
DFT + <i>U</i> Simulation of the X-ray Absorption Near-Edge Structure of Bulk UO<sub>2</sub> and PuO<sub>2</sub>
The Journal of Physical Chemistry C·2023· 6 citedOpen Access
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
arXiv (Cornell University)·2023· 5 citedOpen Access
Large Topological Hall Effect and Spiral Magnetic Order in the Weyl Semimetal SmAlSi
Physical Review X·2023· 49 citedOpen Access
Electronic and ionic effects of sulphur and other acidic adsorbates on the surface of an SOFC cathode material
Journal of Materials Chemistry A·2023· 19 citedOpen Access
Erratum: Implementation of self-consistent MGGA functionals in augmented plane wave based methods [Phys. Rev. B <b>105</b>, 195138 (2022)]
Physical review. B./Physical review. B·2022Open Access
Correct and Accurate Polymorphic Energy Ordering of Transition-Metal Monoxides Obtained from Semilocal and Onsite-Hybrid Exchange-Correlation Approximations
The Journal of Physical Chemistry C·2022· 5 cited
Density-functional theory approaches to XAS in solids
International Tables for Crystallography·2022
What is the optimal mGGA exchange functional for solids?
The Journal of Chemical Physics·2022· 18 citedOpen Access
Topological spiral magnetism in the Weyl semimetal SmAlSi
arXiv (Cornell University)·2022· 2 citedOpen Access
Implementation of self-consistent MGGA functionals in augmented plane wave based methods
Physical review. B./Physical review. B·2022· 16 citedOpen Access
Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday
Computation·2022Open Access
CO Adsorption and Disproportionation on Smooth and Defect-Rich Ir(111)
The Journal of Physical Chemistry C·2022· 10 citedOpen Access
Length-Gauge Optical Matrix Elements in WIEN2k
Computation·2022· 6 citedOpen Access
Correct and accurate polymorphic energy ordering of transition-metal monoxides obtained from semilocal and onsite-hybrid exchange-correlation approximations
arXiv (Cornell University)·2021Open Access
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Frequent Co-authors

Karlheinz Schwarz(30), Fabien Tran(14), Robert Laskowski(9), Georg K. H. Madsen(6), Philipp Dufek(4), Thomas Greber(3), S. B. Trickey(2), Laurence D. Marks(2), Claudia Draxl(2), Georg Kresse(2), Martijn Marsman(2), Lars Nordström(2), Matthias Scheffler(2), Dávid Koller(2), P. Haas(2), John P. Perdew(2), Stefan Kurth(2), P. Novák(2), Gareth S. Parkinson(2), Michael Schmid(2)