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List of works by Peter Blaha

27Al NMR experiments and quadrupolar parameter ab initio calculations: Crystallographic structure refinement of β-Ba3AlF9

Ab initio electronic structure of rare earth orthoferrites

Ab initio study of h−BN nanomeshes on Ru(001), Rh(111), and Pt(111)

article

Ab initio-based mean-field theory of the site occupation in the Fe-Crσ-phase

scholarly article in Physical Review B, vol. 83 no. 9, March 2011

Ab initioperspective on the Mollwo-Ivey relation forFcenters in alkali halides ⬇️

article

Ab initiostudy of stabilization of the misfit layer compound(PbS)1.14TaS2

scholarly article in Physical Review B, vol. 82 no. 12, September 2010

Accounting for spin fluctuations beyond local spin density approximation in the density functional theory

scholarly article in Physical Review B, vol. 86 no. 6, August 2012

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

scientific article published on 03 June 2009

Adsorption and incorporation of transition metals at the magnetiteFe3O4(001) surface

scholarly article in Physical Review B, vol. 92 no. 7, August 2015

Adsorption of gold atoms on theh-BN/Rh(111) nanomesh

scholarly article in Physical Review B, vol. 84 no. 24, December 2011

Adsorption of small gold clusters on theh-BN/Rh(111) nanomesh

scholarly article in Physical Review B, vol. 86 no. 15, October 2012

Advances in Structural Analysis of Fluoroaluminates Using DFT Calculations of27Al Electric Field Gradients

article

Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt

scholarly article in Physical Review B, vol. 86 no. 13, October 2012

Approximations to the exact exchange potential: KLI versus semilocal ⬇️

scholarly article in Physical Review B, vol. 94 no. 16, October 2016

Assessment of DFT functionals with NMR chemical shifts

scholarly article in Physical Review B, vol. 87 no. 19, May 2013

Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr 4 O 2 (carboxylate) 12 clusters

Band Gap Extraction from Individual Two-Dimensional Perovskite Nanosheets Using Valence Electron Energy Loss Spectroscopy

article published in 2016

Band gap calculations with Becke–Johnson exchange potential

Bandstructure study of magnetic and orbital order in BaCoO 3

Bonding of hexagonal BN to transition metal surfaces: Anab initiodensity-functional theory study

scholarly article in Physical Review B, vol. 78 no. 4, July 2008

Boron nitride nanomesh: functionality from a corrugated monolayer

scientific article

Bulk vs. surface effects in ARPES experiment from La2/3Sr1/3MnO3 thin films

Calculating NMR chemical shifts using the augmented plane-wave method

article

Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential

scholarly article in Physical Review B, vol. 85 no. 20, May 2012

Calculation of the lattice constant of solids with semilocal functionals

scholarly article in Physical Review B, vol. 79 no. 8, February 2009

Calculations of Mössbauer parameters in solids by DFT bandstructure calculations

Calculations of NMR chemical shifts with APW-based methods

article

Carbon monoxide-induced adatom sintering in a Pd-Fe3O4 model catalyst.

scientific article

CeO2/Pt(111) interface studied using first-principles density functional theory calculations

scholarly article in Physical Review B, vol. 84 no. 4, July 2011

Cluster nucleation and growth from a highly supersaturated adatom phase: silver on magnetite

scientific article

Co on Fe3O4(001): Towards precise control of surface properties

scientific article published on 01 March 2016

Cobalt spin states and hyperfine interactions inLaCoO3investigated byLDA+Ucalculations

scholarly article by Han Hsu et al published 9 September 2010 in Physical Review B

Comment on “High-TcFerroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide”

scientific article published on 29 November 2011

Comment on “Taming multiple valency with density functionals: A case study of defective ceria”

scholarly article in Physical Review B, vol. 72 no. 23, December 2005

Comparative study of the PBE and SCAN functionals: The particular case of alkali metals

scientific article published on 01 April 2019

Comparison between exact and semilocal exchange potentials: An all-electron study for solids ⬇️

scholarly article in Physical Review B, vol. 91 no. 16, April 2015

Comparison of empirical bond-valence and first-principles energy calculations for a complex structural instability

scholarly article in Physical Review B, vol. 72 no. 17, November 2005

Composite Behavior and Multidegeneracy in High-Pressure Phases of Cs and Rb

scientific article published on 13 July 2007

Computational Study of Ga NMR Shielding in Metallic Gallides

Computational Study of Y NMR Shielding in Intermetallic Yttrium Compounds

scholarly article by Leila Kalantari et al published 15 December 2017 in Journal of Physical Chemistry C

Conducting states caused by a surface electric dipole in CrN(001) very thin films

scholarly article in Physical Review B, vol. 87 no. 7, February 2013

Configurational thermodynamics of the Fe-Crσphase

scholarly article in Physical Review B, vol. 84 no. 18, November 2011

DFT Study of the Role of Al(3+) in the Fast Ion-Conductor Li7-3x Al(3+) x La3Zr2O12 Garnet

scientific article

Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday

scientific article published in 2022

Deep multilayer relaxations on the Al(001) surface:Ab initioall-electron calculations

scholarly article in Physical Review B, vol. 76 no. 7, August 2007

Density functional calculations on the charge-ordered and valence-mixed modification ofYBaFe2O5

scholarly article in Physical Review B, vol. 79 no. 11, March 2009

Density functional theory simulations of B K and N K NEXAFS spectra of h-BN/transition metal(111) interfaces

scientific article published on 10 February 2009

Dependence of Magnetic Anisotropy Energy on c/a Ratio of X2Fe14B (X = Y, Pr, Dy)

Dual role of CO in the stability of subnano Pt clusters at the Fe3O4(001) surface.

scientific article published on 25 July 2016

Electric field gradients in cuprates: Does LDA+U give the correct charge distribution?

article published in 2004

Electrocoloration of donor-doped lead zirconate titanate under DC field stress

Electron density distribution and bond critical point properties for forsterite, Mg2 SiO4, determined with synchrotron single crystal X-ray diffraction data

Electronic Structure and Optical Properties of AFeO2(A = Ag, Cu) within GGA Calculations

Electronic quasiparticles and evolution of Fermi level spin states in thin magnetic layers

Electronic structure of CrN: A comparison between different exchange correlation potentials

scholarly article in Physical Review B, vol. 85 no. 23, June 2012

Electronic structure of KCa2Nb3O10as envisaged by density functional theory and valence electron energy loss spectroscopy

scholarly article in Physical Review B, vol. 87 no. 11, March 2013

Electronic structure of solids with WIEN2k

Epitaxial growth of hexagonal boron nitride on Ag(111)

scholarly article in Physical Review B, vol. 82 no. 11, September 2010

Erratum: Calculation of the lattice constant of solids with semilocal functionals [Phys. Rev. B79, 085104 (2009)]

scholarly article published in Physical Review B

Erratum: Magnetic structure and orbital ordering inBaCoO3from first-principles calculations [Phys. Rev. B70, 144422 (2004)]

scholarly article published in Physical Review B

Experimental and theoretical bond critical point properties for model electron density distributions for earth materials

Fcenter in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches

article

Fermi Surface of Three-DimensionalLa1−xSrxMnO3Explored by Soft-X-Ray ARPES: Rhombohedral Lattice Distortion and its Effect on Magnetoresistance

scientific article published on 09 June 2015

Fermi surface and electron correlation effects of ferromagnetic iron

scholarly article in Physical Review B, vol. 72 no. 15, October 2005

Ferromagnetic insulating state in tensile-strained LaCoO3thin films from LDA+Ucalculations

scholarly article in Physical Review B, vol. 85 no. 14, April 2012

Fet2gband dispersion and spin polarization in thin films of Fe3O4(0 0 1)/MgO(0 0 1): Half-metallicity of magnetite revisited

scholarly article in Physical Review B, vol. 87 no. 8, February 2013

Finite-strain Landau theory applied to the high-pressure phase transition of lead titanate

scholarly article in Physical Review B, vol. 95 no. 6, February 2017

Force calculation for orbital-dependent potentials with FP-(L)APW+lo basis sets

article published in 2008

Fully Consistent Finite-Strain Landau Theory for High-Pressure Phase Transitions

GWwith linearized augmented plane waves extended by high-energy local orbitals

scholarly article in Physical Review B, vol. 93 no. 11, March 2016

Hidden surface states on pristine and H-passivated Ni(111): Angle-resolved photoemission and density-functional calculations

scholarly article in Physical Review B, vol. 77 no. 7, February 2008

How close are the Slater and Becke-Roussel potentials in solids?

scientific article published on 27 August 2015

Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides

scholarly article in Physical Review B, vol. 74 no. 15, October 2006

Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter

scientific article published on 09 October 2013

Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set

scholarly article in Physical Review B, vol. 83 no. 23, June 2011

Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory

scientific article published on 12 April 2017

Improving the modified Becke-Johnson exchange potential

scholarly article in Physical Review B, vol. 85 no. 15, April 2012

Influence of reconstruction on the surface state of Au(110)

scholarly article in Physical Review B, vol. 78 no. 19, November 2008

Insight into the performance of GGA functionals for solid-state calculations

scholarly article in Physical Review B, vol. 80 no. 19, November 2009

Intrinsic uncertainty onab initiophase diagram and compound formation energy calculations: BCC Mo-Fe as a test case

Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO4 Material

scholarly article by Tilak Das et al published 6 April 2017 in Chemistry of Materials

Ising-type behavior in the antiferromagnetic phase ofBaCoO3from first principles

scholarly article in Physical Review B, vol. 76 no. 16, October 2007

Iterative diagonalization in augmented plane wave based methods in electronic structure calculations

Local environment effects in the magnetic properties and electronic structure of disordered FePt ⬇️

scholarly article in Physical Review B, vol. 95 no. 1, January 2017

Magnetic and half-metallic properties of the full-Heusler alloys Co2TiX(X=Al,Ga;Si,Ge,Sn;Sb)

Magnetic properties of NdNi2B2C from first principles calculations

Magnetocrystalline anisotropy of FePt: A detailed view ⬇️

scholarly article in Physical Review B, vol. 94 no. 14, October 2016

Merits and limits of the modified Becke-Johnson exchange potential

scholarly article in Physical Review B, vol. 83 no. 19, May 2011

Mixed PbFBr1−xIx crystals: structural and spectroscopic investigations

Multiple instabilities inBi4Ti3O12: A ferroelectric beyond the soft-mode paradigm

scholarly article in Physical Review B, vol. 77 no. 18, May 2008

NMR Shielding in Metals Using the Augmented Plane Wave Method

scientific article published on 29 July 2015

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations. ⬇️

scientific article published in February 2017

Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods

scholarly article by Fabien Tran et al published 7 April 2014 in Physical Review B

Nuclear quadrupole interaction at 44Sc in the anatase and rutile modifications of TiO2: Time-differential perturbed-angular-correlation measurements and ab initio calculations

scholarly article in Physical Review B, vol. 77 no. 9, March 2008

On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

scientific article published on 01 October 2019

On the importance of local orbitals using second energy derivatives for d and f electrons

Origin of NMR shielding in fluorides

article

Origin of the light green color and electronic ground state ofLaCrO3

article by Khuong P. Ong et al published 6 February 2008 in Physical Review B

Oxide Heterostructures for Efficient Solar Cells

scientific article published in Physical Review Letters

PBE+Ucalculations of the Jahn-Teller effect inPrO2

scholarly article in Physical Review B, vol. 77 no. 8, February 2008

Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional

scholarly article in Physical Review B, vol. 75 no. 11, March 2007

Possible non-collinear magnetic configurations in BaCoO3

Predicted topological phase transition in the SmS Kondo insulator under pressure

scholarly article in Physical Review B, vol. 89 no. 12, March 2014

Publisher's Note: "On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy" [J. Chem. Phys. 151, 161102 (2019)]

scientific article published on 01 December 2019

Quantized electronic fine structure with large anisotropy in ferromagnetic Fe films ⬇️

scholarly article in Physical Review B, vol. 90 no. 3, July 2014

Quantum Oscillations in Ultra Pure PtSn 4

Quantum oscillations of the superconductor LaRu2P2: Comparable mass enhancementλ≈1in Ru and Fe phosphides ⬇️

scholarly article in Physical Review B, vol. 84 no. 22, December 2011

Reproducibility in density functional theory calculations of solids

scientific article

Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide

scientific article published on January 2013

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids ⬇️

scientific article published on 01 May 2016

Selective Area Band Engineering of Graphene using Cobalt-Mediated Oxidation.

scientific article

Short-range magnetic order and temperature-dependent properties of cupric oxide

article published in 2010

Simple way to apply nonlocal van der Waals functionals within all-electron methods

scholarly article in Physical Review B, vol. 96 no. 5, August 2017

Single-Layer Model of the Hexagonal Boron Nitride Nanomesh on the Rh(111) Surface

scientific article

Spectromicroscopy of C60 and azafullerene C59N: Identifying surface adsorbed water

scientific article published on 17 October 2016

Spin states and hyperfine interactions of iron in (Mg,Fe)SiO3 perovskite under pressure

scholarly article

Spin-State Crossover and Hyperfine Interactions of Ferric Iron inMgSiO3Perovskite

scientific article published on 14 March 2011

Spin-polarized standing waves at an electronically matched interface detected by Fermi-surface photoemission

scholarly article in Physical Review B, vol. 75 no. 9, March 2007

Strain-induced topological insulator phase transition in HgSe

scholarly article in Physical Review B, vol. 87 no. 7, February 2013

Strong excitonic effects inCuAlO2delafossite transparent conductive oxides

scholarly article in Physical Review B, vol. 79 no. 16, April 2009

Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study

scholarly article in Physical Review B, vol. 76 no. 24, December 2007

Structural, spectroscopic, and computational studies on Tl4Si5O12: a microporous thallium silicate

scientific article published on 8 July 2013

Structure and properties of CoMnSb in the context of half-metallic ferromagnetism

scholarly article in Physical Review B, vol. 74 no. 13, October 2006

Structure and stability of Cd2Nb2O7 and Cd2Ta2O7 explored by ab initio calculations

scholarly article in Physical Review B, vol. 78 no. 1, July 2008

Subsurface cation vacancy stabilization of the magnetite (001) surface

scientific article

Surface Trapping of Atoms and Molecules with Dipole Rings

scientific article

Systematic investigation of a family of gradient-dependent functionals for solids

scholarly article in Physical Review B, vol. 81 no. 12, March 2010

Temperature and composition dependence of crystal structures and magnetic and electronic properties of the double perovskitesLa2−xSrxCoIrO6(0≤x≤2)

article

The Atomic Site Occupancies in the Fe-Cr σ-Phase

The small unit cell reconstructions of SrTiO3(111)

Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes

Theoretical investigation of the magnetic exchange interactions in copper(II) oxides under chemical and physical pressures

scientific article published on 22 October 2012

Three-Dimensional Electron Realm inVSe2by Soft-X-Ray Photoelectron Spectroscopy: Origin of Charge-Density Waves

scientific article published on 20 August 2012

Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors

scholarly article in Physical Review B, vol. 82 no. 20, November 2010

Transition from Reconstruction toward Thin Film on the (110) Surface of Strontium Titanate

scientific article published on 8 March 2016

Understanding of 33S NMR Shielding in Inorganic Sulfides and Sulfates

Understanding theL2,3x-ray absorption spectra of early3dtransition elements

scholarly article in Physical Review B, vol. 82 no. 20, November 2010

Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio calculations

scientific article

WIEN2k: An APW+lo program for calculating the properties of solids

scientific article published on 01 February 2020

woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement ⬇️

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