K. Schwarz

发表

Electronic structure calculations of solids using the WIEN2k package for material sciences

K. Schwarz, P. Blaha, G. Madsen, 2002 .

Description of an LAPW DF Program (WIEN95)

K. Schwarz, P. Blaha, 1996 .

WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties

K. Schwarz, P. Blaha, G. Madsen, 2019 .

Reproducibility in density functional theory calculations of solids

Stefano de Gironcoli, D. Hamann, A. Tkatchenko, 2016, Science.

The effect of vacancies on the electronic structure of Nbo

P. Herzig, K. Schwarz, A. Neckel, 1982 .

On the electronic structure of ScP: self-consistent Hedin-Lundqvist and X alpha APW band-structure calculations

K. Schwarz, R. Eibler, A. Neckel, 1979 .

The electronic structure of NbC and NbN

K. Schwarz, 1977 .

Effects of carbon vacancies in NbC on superconductivity

K. Schwarz, N. Rōsch, 1976 .

Partial density of states obtained from APW band structure calculations for NbC and NbN

K. Schwarz, 1975 .

Results of self-consistent band-structure calculations for ScN, ScO, TiC, TiN, TiO, VC, VN and VO

Peter Weinberger, Karlheinz Schwarz, Adolf Neckel, 1975 .

Reaction mechanism of

K. Schwarz, C. Samanta, M. Fujiwara, 2000 .

Materials design of solid electrolytes.

K. Schwarz, 2006, Proceedings of the National Academy of Sciences of the United States of America.

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

K. Schwarz, P. Blaha, F. Tran, 2009 .

The WIEN2k application-plugin for W2GRID

K. Schwarz, P. Blaha, Johannes Schweifer, 2007 .

DFT calculations of solids with LAPW and WIEN2k

K. Schwarz, 2003 .

From crystal structure to properties of solids with the grid-enabled WIEN 2 k

K. Schwarz, P. Blaha, Johannes Schweifer, 2005 .

Solid state calculations using WIEN2k

K. Schwarz, P. Blaha, 2003 .

Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study

K. Schwarz, P. Blaha, G. Madsen, 2004 .

Magnetism in the Heusler alloys: Co2TiSn and Co2TiAl

K. Schwarz, P. Blaha, P. Mohn, 1995 .

Electronic structure of fcc Th: Spin-orbit calculation with 6 p 1'2 local orbital extension

Jan Kuneš, Peter Blaha, Pavel Novák, 2001 .

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

K. Schwarz, P. Blaha, G. Madsen, 2020, The Journal of chemical physics.

Electronic structure of solids with WIEN2k

K. Schwarz, P. Blaha, S. Trickey, 2010 .

DFT Study of the Role of Al3+ in the Fast Ion-Conductor Li7–3xAl3+xLa3Zr2O12 Garnet

K. Schwarz, P. Blaha, R. Laskowski, 2014, Chemistry of materials : a publication of the American Chemical Society.

Ab initio calculation of electric-field-gradient tensors of forsterite

K. Schwarz, P. Blaha, Bjorn Winkler, 1996 .

Instability of stable negative ions in the Xα method or other local density functional schemes

K. Schwarz, 1978 .

First ionisation potentials of atoms obtained with local-density schemes

K. Schwarz, 1978 .

Holographic recording by excitation of metastable electronic states in Na2[Fe(CN)5NO]·2H2O: a new photorefractive effect

K. Schwarz, K. Schwarz, R. Schieder, 1999 .

Aspects of transition‐metal magnetism

C. D. Gelatt, K. Schwarz, J. Kübler, 1982 .

How Close Are the Slater and Becke–Roussel Potentials in Solids?

K. Schwarz, P. Blaha, F. Tran, 2015, Journal of chemical theory and computation.

Charge distribution and electric field gradients in YBa2Cu3O7 by band structure calculations

K. Schwarz, P. Blaha, C. Ambrosch-Draxl, 1990 .

Calculation of EFGs in high Tc superconductors

K. Schwarz, P. Blaha, C. Ambrosch-Draxl, 1990 .

Electric-field gradient calculations for YBa2Cu3O7−x

K. Schwarz, P. Blaha, C. Ambrosch-Draxl, 1989 .

Calculation of the electric field gradient tensor from energy band structures

K. Schwarz, P. Blaha, P. Sorantin, 1989 .

Total energy surfaces in the M-V plane for bcc and fcc cobalt

K. Schwarz, P. Marcus, P. Mohn, 1986 .

Magneto-volume effects in Fe-Ni invar: A first principles theory

K. Schwarz, P. Mohn, D. Wagner, 1990 .

Electronic and magnetic structure of BCC Fe-Co alloys from band theory

K. Schwarz, P. Blaha, J. Kübler, 1984 .

Electronic Structure and Magnetism of Itinerant 5f Ferromagnets URhSi and URhGe

K. Schwarz, P. Blaha, M. Diviš, 1999 .

(Fe,Mn) Si: Transitions from a magnetic to a nonmagnetic state and from metallic to semiconducting behaviour

K. Schwarz, P. Blaha, E. Bauer, 1996 .

Quasi two-dimensional magnetism in MnGaGe

K. Schwarz, P. Mohn, 1996 .

High field Mössbauer spectroscopy on Mn-substituted Fe3N

K. Schwarz, P. Mohn, G. Demazeau, 1995 .

The electronic and magnetic structures of alpha - and beta -manganese

K. Schwarz, P. Mohn, V. Sliwko, 1994 .

High field Mössbauer investigations of FexN (x=3,4)

K. Schwarz, P. Mohn, G. Demazeau, 1994 .

Supercell calculations for transition metal impurities in palladium

K. Schwarz, P. Mohn, 1993 .

Local susceptibilities in the paramagnetic regime of Y(Fe,Al)2

K. Schwarz, P. Blaha, P. Mohn, 1993 .

Local-spin-density calculations of antiferromagnetic YBa2Cu3O6 and La2CuO4

K. Schwarz, C. Ambrosch-Draxl, 1991 .

The electronic and magnetic properties of NiFe3N

K. Schwarz, P. Mohn, G. Demazeau, 1991 .

Antiferromagnetic and ferromagnetic gamma-manganese generalisation of the fixed-spin-moment method

K. Schwarz, P. Mohn, H. Duschanek, 1990 .

Symmetry breaking in La2-xBaxCuO4

K. Schwarz, 1987 .

Band theoretical studies of the electronic structure of oxides

K. Schwarz, 1987 .

Magnetic and electronic properties of CuRh alloys

K. Schwarz, P. Mohn, 1986 .

Pressure dependence of the hyperfine field of YFe2 and ZrFe2

K. Schwarz, P. Mohn, T. Dumelow, 1986 .

Pressure dependence of the magnetisation of YFe2 and ZrFe2: computation and experiment

K. Schwarz, P. Mohn, T. Dumelow, 1986 .

Hunting Magnetic Phases with Total-Energy Spin-Polarized Band Calculations

K. Schwarz, P. Marcus, V. Moruzzi, 1985 .

Binding mechanism and itinerant magnetism of ZrFe2 and YFe2

K. Schwarz, P. Mohn, 1985 .

Self-consistent APW band structure calculations for the intermetallic compounds FeAl, CoAl, and NiAl

K. Schwarz, R. Eibler, A. Neckel, 1981 .

Interpretation of the X-Ray Emission Spectra from FeAl, CoAl and NiAl

K. Schwarz, P. Mohn, H. Nowotny, 1981 .

The fcc-bcc structural transition. I: A band theoretical study for Li, K, Rb, Ca, Sr, and the transition metals Ti and V

K. Schwarz, P. Blaha, P. Mohn, 1996 .

Calculations of 2γ-angular correlations and Compton profiles for TiC

K. Schwarz, A. Neckel, R. Podloucky, 1978 .

Relativistic effects on the structural and magnetic properties of iron

G. Guo, K. Schwarz, P. Blaha, 1991 .

Electronic structure and chemical bonding effects upon the bcc toΩphase transition:Ab initiostudy of Y, Zr, Nb, and Mo

K. Schwarz, P. Blaha, J. Luitz, 2000 .

Chemical bonding in rutile-type compounds

K. Schwarz, P. Sorantin, 1992 .

Optimization of the Statistical Exchange Parameter α for the Free Atoms H through Nb

K. Schwarz, 1972 .

A study of the Xαβ-exchange approximation on atoms for use in molecular and solid-state calculations

K. Schwarz, 1975 .

Structural and electronic properties of the interface between the high-k Oxide LaAlO3 and Si(001).

K. Schwarz, P. Blöchl, C. J. Först, 2005, Physical review letters.

Heteroepitaxial growth of high-k gate oxides on silicon: insights from first-principles calculations on Zr on Si(0 0 1)

K. Schwarz, P. Bloechl, C. Foerst, 2003, cond-mat/0309030.

Epitaxial growth of hexagonal boron nitride on Ag(111)

K. Schwarz, P. Blaha, S. Hüfner, 2010 .

Configurational thermodynamics of the Fe-Cr sigma phase

K. Schwarz, P. Blaha, B. Johansson, 2011 .

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

K. Schwarz, P. Blaha, B. Johansson, 2011 .

DFT Calculations for Real Solids

K. Schwarz, P. Blaha, 2017 .

Electronic structure and electric field gradient calculations of Al2SiO5 polymorphs

K. Schwarz, P. Blaha, D. Baldomir, 2000 .

Structure and Properties of NaCl and the Suzuki Phase Na6CdCl8

K. Schwarz, P. Blaha, B. Winkler, 2000 .

Electronic structure and heavy-fermion behavior in LiV 2 O 4

K. Schwarz, P. Blaha, I. Mazin, 1999, cond-mat/9907206.

Mo cluster formation in the intercalation compound LiMoS 2

K. Schwarz, P. Blaha, G. Ouvrard, 2000 .

First-principles study of the ferroelastic phase transition in CaCl 2

Vienna University of Technology, K. Schwarz, Alberto García, 2001, cond-mat/0110466.

Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon

K. Schwarz, P. Bloechl, C. Ashman, 2005, cond-mat/0504256.

Electron Densities in Solid Compounds

K. Schwarz, P. Blaha, 1984 .

The influence of different exchange-correlation potentials on the energy band structure of ScP

K. Schwarz, A. Neckel, E. Wimmer, 1979 .

Optimized statistical exchange parameters α for atoms with higherZ

K. Schwarz, 1974 .

Effects of the exchange parameters on the binding energy in the SCF Xα scattered wave method

K. Schwarz, P. Weinberger, 1974 .

Electric field gradients at Ta in Zr and Hf inter-metallic compounds

K. Schwarz, P. Blaha, H. Petrilli, 2002 .

Energy band structure and X-ray emission spectra of ZrC and ZrN

K. Schwarz, A. Neckel, H. Ripplinger, 1982 .

Reduced magnetic moments in UNiSi

K. Schwarz, P. Svoboda, M. Richter, 1998 .

Electronic structure of the pyrochlore metals Cd 2 Os 2 O 7 and Cd 2 Re 2 O 7

K. Schwarz, P. Blaha, J. Sofo, 2001, cond-mat/0108226.

Energy bands and electron densities of Li3N

K. Schwarz, P. Blaha, J. Redinger, 1984 .

Metallic "ferroelectricity" in the pyrochlore Cd2Re2O7.

K. Schwarz, P. Blaha, I. A. Sergienko, 2004, Physical review letters.

High-pressure cupric oxide: a room-temperature multiferroic

K. Schwarz, P. Blaha, J. Brink, 2013, 1309.0246.

The Stellar Neutron-Capture Rate of 34S: The Origin of 36S Challenged

K. Schwarz, F. Käppeler, R. Reifarth, 2000 .

High-energy break-up of 6Li as a tool to study the Big-Bang nucleosynthesis reaction 2H(alpha,gamma)6Li

K. Schwarz, P. Mohr, F. Uhlig, 2010 .

Oxygen polarizability in ferroelectric phase transitions

K. Schwarz, H. Bilz, A. Bussmann, 1980 .

Structure and Dynamics of Methanol in a Zeolite

K. Schwarz, P. Blöchl, E. Nusterer, 1996 .

Pressure-induced phase transitions in solid Si,SiO2,and Fe: Performance of local-spin-density and generalized-gradient-approximation density functionals

J. Perdew, K. Schwarz, P. Blaha, 1998 .

The interface between silicon and a high-k oxide

K. Schwarz, P. Blöchl, C. Ashman, 2004, Nature.

First-principles calculations of strontium on Si(001)

K. Schwarz, P. Bloechl, C. Ashman, 2003, cond-mat/0308621.

Possible non-collinear magnetic configurations in BaCoO3

K. Schwarz, P. Blaha, D. Baldomir, 2006 .

Competing structural instabilities in the ferroelectric Aurivillius compound Sr Bi 2 Ta 2 O 9

K. Schwarz, P. Blaha, Alberto García, 2004 .

Full-potential, linearized augmented plane wave programs for crystalline systems

Peter Blaha, Karlheinz Schwarz, Samuel B. Trickey, 1990 .

Calculation of electric hyperfine interaction parameters in solids

K. Schwarz, P. Blaha, P. Dufek, 1996 .

Electric field gradients, isomer shifts and hyperfine fields from band structure calculations in NiI2

K. Schwarz, P. Blaha, P. Dufek, 1995 .

Band splittings in AF transition metal compounds using the generalized gradient approximation

K. Schwarz, P. Blaha, P. Dufek, 1995 .

Electronic structure of PrBa2Cu3O7 from LAPW band structure calculations

K. Schwarz, P. Blaha, C. Ambrosch-Draxl, 1994 .

Isomer shifts and electric field gradients in Y(Fe1−xAlx)2

K. Schwarz, P. Blaha, A. Ray, 1992 .

Total Energy Calculations of the Breathing Mode in BaBiO3

K. Schwarz, P. Blaha, G. Vielsack, 1990 .

Theoretical explanation of the octahedral distortion in FeF2 and MgF2

K. Schwarz, P. Blaha, J. Zemann, 2003 .

A Mössbauer study of the new phases Th4Fe13Sn5 and ThFe0.22Sn2

K. Schwarz, P. Blaha, A. Palenzona, 2001 .

On Slater's transition state for ionization energies

K. Schwarz, 1975 .

Approximate Numerical Hartree—Fock Method for Molecular Calculations

K. Schwarz, J. Connolly, 1971 .

Theoretical investigations on elastic electron-deuteron scattering

K. Schwarz, L. Mathelitsch, H. Zingl, 1986 .

Mesonic and relativistic corrections to electromagnetic form factors of the deuteron

K. Schwarz, L. Mathelitsch, M. Kohno, 1985 .

Neutron electric form factors and $$\pi \mathcal{N}\mathcal{N}$$ vertex functions related to electron-deuteron polarizationsvertex functions related to electron-deuteron polarizations

K. Schwarz, L. Mathelitsch, H. Zingl, 1984 .

Deuteron form factors and e-d polarization observables for the Paris and Graz-II potentials

K. Schwarz, W. Plessas, L. Mathelitsch, 1983 .

Relativistic parametrization of separable potentials for πN channels

K. Schwarz, L. Mathelitsch, H. Zingl, 1979 .

Novel Synthesis of Tetrasubstituted β‐Lactones: The Use of Indium in the Electrochemically Supported Reformatsky Reaction

K. Schwarz, R. Ludwig, A. Kunath, 1993 .

Reactions of Electrochemically Generated Organometallics, 2. The Use of Zinc, Tin, Aluminium, Indium, and Iron as Sacrificial Anodes in the Electrochemically Assisted Reformatsky Reaction of Ethyl 2-Bromoalkanoates with Succinic Anhydride†

K. Schwarz, H. Schick, Katharina Kleiner, 1993 .

Synthesis of .alpha.,.alpha.,.beta.,.beta.-Tetrasubstituted .beta.-Lactones from Ketones, Ethyl .alpha.-Bromoisobutyrate, and Indium or Zinc. Factors Influencing the .beta.-Lactone Formation in the Electrochemical and the Classical Procedure of the Reformatsky Reaction

K. Schwarz, R. Ludwig, A. Kunath, 1994 .

Synthesis of methyl (±)‐2,3‐O‐isopropylideneglycerate by electrochemical oxidation of (±)‐1,2‐O‐isopropylideneglycerol

K. Schwarz, R. Ludwig, H. Schick, 1991 .

Electrochemically supported Reformatskii reaction: a convenient preparation of 2-substituted 1-ethyl 3-oxoalkanedioates

K. Schwarz, R. Ludwig, H. Schick, 1992 .

Charge distribution and chemical bonding in Cu 2 O

K. Schwarz, P. Blaha, R. Laskowski, 2003 .

Calculations of electric field gradients in solids: How theory can complement experiment

K. Schwarz, P. Blaha, J. Luitz, 2000 .

Efficient linearization of the augmented plane-wave method

Elisabeth Sjöstedt, Peter Blaha, Karlheinz Schwarz, 2001 .

INTERACTION OF WATER AND METHANOL WITH A ZEOLITE AT HIGH COVERAGES

K. Schwarz, P. Blöchl, E. Nusterer, 1996 .

The nature of the hydrogen bond in the LaNiSnH2 and NdNiSnH hydrides.

K. Schwarz, P. Blaha, P. Palade, 2005, The Journal of chemical physics.

On the problem of electron-phonon interaction in transition-metal compounds

K. Schwarz, P. Weinberger, 1975 .

First Principles Calculations of Organometallic Compounds

K. Schwarz, P. Blöchl, P. Margl, 1993 .

Itinerant metamagnetism in YCO2

K. Schwarz, P. Mohn, 1984 .

Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model

Evgeniya Kabliman, Andrei V. Ruban, Peter Blaha, 2012 .

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

K. Schwarz, P. Blaha, T. Lippmann, 2005 .

Structure−Property Relationships in the Nonlinear Optical Crystal KTiOPO4 Investigated Using NMR and ab Initio DFT Calculations

K. Schwarz, P. Blaha, P. Thomas, 2004 .

ANALYSIS OF THE ELECTRONIC EXCHANGE IN ATOMS.

K. Schwarz, I. Lindgren, 1972 .

Structure—Property Relationships in the Nonlinear Optical Crystal KTiOPO4 Investigated Using NMR and ab Initio DFT Calculations.

K. Schwarz, P. Blaha, P. Thomas, 2004 .

Electron-density distribution in stishovite, SiO2: a new high-energy synchrotron-radiation study.

K. Schwarz, P. Blaha, T. Lippmann, 2000, Acta crystallographica. Section A, Foundations of crystallography.

A full-potential LAPW study of structural and electronic properties of beryllium

K. Schwarz, P. Blaha, 1987 .

The theoretical charge density of silicon: experimental testing of exchange and correlation potentials

J. Zuo, K. Schwarz, P. Blaha, 1997 .

Shortcomings of meta-GGA functionals when describing magnetism

David J. Singh, K. Schwarz, P. Blaha, 2020, Physical Review B.

Electronic charge distribution of the polarizable O2− ion in MgO and CaO in contrast to the F− ion in NaF

K. Schwarz, J. Redinger, 1981 .

Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project.

K. Schwarz, P. Blaha, P. Roversi, 2001, Acta crystallographica. Section A, Foundations of crystallography.

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

Peter Blaha, Karlheinz Schwarz, Pavel Novák, 2006 .

Electric-field-gradient calculations using the projector augmented wave method

Peter Blaha, Karlheinz Schwarz, K. Schwarz, 1998 .

Multiple instabilities in Bi 4 Ti 3 O 12 : A ferroelectric beyond the soft-mode paradigm

K. Schwarz, P. Blaha, J. Perez-Mato, 2008 .

Electronic structure of the sodium and potassium electrosodalites(Na/K)8(AlSiO4)6

K. Schwarz, P. Blaha, G. Madsen, 2001 .

Structure and stability of Cd 2 Nb 2 O 7 and Cd 2 Ta 2 O 7 explored by ab initio calculations

K. Schwarz, P. Blaha, M. Fischer, 2008 .

Geometric frustration, electronic instabilities, and charge singlets in Y2Nb2O7.

K. Schwarz, P. Blaha, D. Singh, 2004, Physical review letters.

PBE+U calculations of the Jahn-Teller effect in PrO2

K. Schwarz, P. Blaha, F. Tran, 2008 .

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

K. Schwarz, P. Blaha, M. Fischer, 2008 .

Metallic "ferroelectricity" in the pyrochlore Cd2Re2O7.

K. Schwarz, P. Blaha, I. A. Sergienko, 2004, Physical review letters.

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

K. Schwarz, P. Blaha, Alberto García, 2005 .

Band structure and chemical bonding in transition metal carbides and nitrides

K. Schwarz, 1987 .

The formation of disilicides from bilayers of Ni/Co and Co/Ni on silicon: Phase separation and solid solution

F. d'Heurle, J. Tersoff, V. Deline, 1986 .

Magnetic properties of NdNi2B2C from first principles calculations

K. Schwarz, P. Blaha, M. Diviš, 2005 .

First Principles Calculation of the Crystal Field Splitting in Rare Earth Borocarbides

K. Schwarz, P. Blaha, M. Diviš, 2002 .

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

Peter Blaha, Karlheinz Schwarz, Fabien Tran, 2007 .

Magnetic order and defect structure of Fe x Al 1-x alloys around x=0.5: An experimental and theoretical study

K. Schwarz, P. Blaha, H. Ipser, 1998 .

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

K. Schwarz, P. Blaha, J. van den Brink, 2013, Nature Communications.

Charge-density analysis of YBa2Cu3O6.98. Comparison of theoretical and experimental results.

J. Schneider, K. Schwarz, P. Blaha, 2003, Acta crystallographica. Section A, Foundations of crystallography.

Electronic structure and binding mechanism of Cu2O

K. Schwarz, P. Blaha, P. Marksteiner, 1986 .

Charge Distribution and Electric Field Gradient Calculations for YBa2Cu3O7−x

K. Schwarz, P. Blaha, C. Ambrosch-Draxl, 1990 .

Electric field gradient calculations for YBa2Cu3O7−x

K. Schwarz, P. Blaha, C. Ambrosch-Draxl, 1989 .

High temperature superconductors: Theory, developments, perspectives

K. Schwarz, 1990 .

Theoretical Investigation of the Magnetic Exchange Interactions in Copper(II) Oxides under Chemical and Physical Pressures

K. Schwarz, P. Blaha, X. Rocquefelte, 2012, Scientific Reports.

First-principles description of magnetovolume instabilities in intermetallic compounds

K. Schwarz, P. Entel, P. Mohn, 1995 .

Electronic Structure Calculations of Hexaborides and Boron Carbide

K. Schwarz, P. Blaha, H. Ripplinger, 1997 .

Proton motion in malonaldehyde: an ab initio molecular dynamics study

K. Schwarz, E. Nusterer, Katharina Wolf, 1998 .

Bulk-energy-band structure of TiN: An angle-resolved-photoemission study of the (100) surface

K. Schwarz, L. Johansson, P. M. Stefan, 1981 .

Electron densities and chemical bonding in TiC, TiN, and TiO derived from energy band calculations

K. Schwarz, P. Blaha, 1983 .

Energy-band-structure study of the ZrN(100) surface

K. Schwarz, P. Blaha, J. Redinger, 1984 .

Energy-band-structure study of the (100), (110), and (111) surfaces of TiC

K. Schwarz, J. Redinger, L. Johansson, 1983 .

On the qualitative theory of Shockley surface states of the (111) face of NbC and the nature of bonding in this compound

K. Schwarz, M. Tomášek, Š. Pick, 1980 .

Density functional theory investigation of the geometric and spintronic structure of h-BN/Ni(111) in view of photoemission and STM experiments

K. Schwarz, P. Blaha, W. Auwärter, 2003 .

Electronic band structure of ScN

K. Schwarz, A. Neckel, P. Weinberger, 1971 .

The sensitivity of partially filled f bands to configuration and relativistic effects, with particular respect to UC

P. Herzig, K. Schwarz, 1979 .

Electronic Structure and Magnetovolume Instabilities of the Hexagonal Laves Phase Compound Fe 2 Ti

K. Schwarz, P. Entel, P. Mohn, 2016 .

Band Theory: From Concepts to the LAPW Method

K. Schwarz, 2000 .

Electric field gradient in Cu2O from band structure calculations

K. Schwarz, P. Blaha, 1989 .

Chemical bonding in refractory transition metal compounds with 8, 9 and 10 valence electrons

K. Schwarz, P. Blaha, K. Yvon, 1987 .

Theoretical momentum distributions in Nb3O3

K. Schwarz, Y. Kubo, S. Wakoh, 1986 .

Electron density of TiC

K. Schwarz, P. Blaha, J. Redinger, 1985 .

Boron nitride nanomesh: functionality from a corrugated monolayer.

Matthias Schreck, Peter Blaha, Karlheinz Schwarz, 2007, Angewandte Chemie.

Single-layer model of the hexagonal boron nitride nanomesh on the Rh(111) surface.

K. Schwarz, P. Blaha, R. Laskowski, 2007, Physical review letters.

CeO 2 /Pt(111) interface studied using first-principles density functional theory calculations

K. Schwarz, P. Blaha, C. Spiel, 2011 .

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

Othmar Koch, Harald Hofstätter, K. Schwarz, 2010, J. Comput. Phys..

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

Jan Kunes, Karlheinz Schwarz, Peter Blaha, 2008, Comput. Phys. Commun..

CrO2 predicted as a half-metallic ferromagnet

K. Schwarz, K Schwarz, 1986 .

Reaction mechanism of 6Li scattering at 600 MeV

K. Schwarz, R. De Leo, C. Samanta, 2000 .

Nucleon — Nucleon phase shifts calculated using the Blankenbecler — Sugar equation

K. Schwarz, L. Mathelitsch, H. Zingl, 1978 .

Vacuum Polarization in Light Antiprotonic Atoms

K. Schwarz, J. Haidenbauer, 1986 .

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

K. Schwarz, P. Blaha, S. J. Sferco, 2007 .

Spin fluctuations in the strongly enhanced Pauli paramagnets YCo2 and Pd

K. Schwarz, P. Mohn, 1992 .

Iterative Diagonalization in APW Based Methods in Electronic Structure Calculations

R. Laskowski, P. Blaha, K. Schwarz, 2009 .

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

K. Schwarz, P. Blaha, C. Spiel, 2009 .

On the X-ray emission spectra from FeAl

K. Schwarz, A. Neckel, K Schwarz, 1979 .

Band gap calculations with Becke–Johnson exchange potential

K. Schwarz, P. Blaha, F. Tran, 2007 .

Electronic structure of the mixed valence system (YM){sub 2}BaNiO{sub 5} (M=Ca,Sr)

K. Schwarz, P. Blaha, P. Novák, 2001 .

Electronic structure and transport in type-I and type-VIII clathrates containing strontium, barium, and europium

David J. Singh, Peter Blaha, Karlheinz Schwarz, 2003 .

Correlation induced paramagnetic ground state in FeAl.

K. Schwarz, P. Blaha, H. Eschrig, 2001, Physical review letters.

First-principles molecular dynamics study of small molecules in zeolites

K. Schwarz, P. Blöchl, E. Nusterer, 1999 .

Ab initio molecular dynamics calculations to study catalysis

K. Schwarz, P. Blöchl, P. Margl, 1997 .

Improving the efficiency of FP-LAPW calculations

L. Hufnagel, M. Scheffler, K. Schwarz, 1999, cond-mat/9902277.

Nuclear quadrupole interaction atS44cin the anatase and rutile modifications ofTiO2: Time-differential perturbed-angular-correlation measurements andab initiocalculations

T. Butz, K. Schwarz, P. Blaha, 2008 .

Bonding of hexagonal BN to transition metal surfaces: An ab initio density-functional theory study

K. Schwarz, P. Blaha, R. Laskowski, 2008 .

Scissors implementation within length-gauge formulations of the frequency-dependent nonlinear optical response of semiconductors

K. Schwarz, J. Sipe, F. Nastos, 2005 .

An SCF-Xα-SW study of the ionic and covalent state in the NaCl System

K. Schwarz, P. Weinberger, 1975 .

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

K. Schwarz, P. Blaha, M. Whangbo, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Electronic structure and X-ray emission spectra of YS in comparison with NbC

K. Schwarz, E. Wimmer, 1980 .

Polarization‐Dependent Raman Characterization of Stibnite (Sb2S3)

K. Schwarz, P. Blaha, M. Musso, 2010 .

Modeling of Growth of High-κ Oxides on Semiconductors

K. Schwarz, P. Blöchl, C. Ashman, 2007 .

Finite‐temperature characterization of ferrocene from first‐principles molecular dynamics simulations

K. Schwarz, P. Blöchl, P. Margl, 1994 .

Construction of an optimal GGA functional for molecules and solids

Philipp Haas, Peter Blaha, Karlheinz Schwarz, 2011 .

An Improved Statistical Exchange Approximation

K. Schwarz, F. Herman, 1972 .

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

K. Schwarz, P. Blaha, R. Laskowski, 2017 .

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

K. Schwarz, P. Blaha, R. Laskowski, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Spin-glass precursors in b.c.c.-manganese

K. Schwarz, J. Kübler, M. Uhl, 1997 .

d-to-s bonding in GaN

K. Schwarz, L. Benco, C. Daul, 1998 .

Band theory for the magnetic moment in the bcc Fe-Co alloy

K. Schwarz, D. Salahub, 1982 .

DYNAMICS OF BERYLLOCENE

K. Schwarz, P. Blöchl, P. Margl, 1995 .

Chemistry of La on the Si(001) surface from first principles

K. Schwarz, P. Blöchl, C. Ashman, 2004 .

Temperature and composition dependence of crystal structures and magnetic and electronic properties of the double perovskites La 2 − x Sr x CoIrO 6 ( 0 ≤ x ≤ 2 )

K. Schwarz, P. Blaha, N. Narayanan, 2010 .

Hydrogen Bonding in Potassium Fluoride Dihydrate: A Crystallographic, Spectroscopic, and Theoretical Study

K. Schwarz, P. Blaha, A. Preisinger, 1994 .

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

K. Schwarz, P. Blaha, R. Laskowski, 2011 .

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

David F. Cox, Kevin M. Rosso, Peter Blaha, 2005 .

The fcc - bcc structural transition: II. A mean field model for finite-temperature effects.

K. Schwarz, P. Blaha, P. Mohn, 1996 .

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

K. Schwarz, P. Blaha, A. Ruban, 2011 .

Ab initio electronic structure of rare earth orthoferrites

J. E. Arias, K. Schwarz, P. Blaha, 2005 .

Itinerant Magnetism in Solids

K. Schwarz, P. Mohn, 1993 .

Electronic Structure of Solids and Surfaces with WIEN2k

K. Schwarz, P. Blaha, 2011 .

Finite volume effects in the chiral extrapolation of baryon masses

K. Schwarz, C. Kobdaj, M. Lutz, 2014, 1401.7805.

Is there an N3− ion in the crystal structure of the ionic conductor lithium nitride (Li3N)?

K. Schwarz, H. Schulz, 1978 .

Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures.

Steiner, D. W. Mitchell, Schiessl, 1996, Physical review. B, Condensed matter.

The atomistic origin of the inverse piezoelectric effect in α-quartz

U. Pietsch, K. Schwarz, P. Blaha, 2004 .

Electronic structure of unoccupied states of stoichiometric ZrN, NbC and NbN As determined by high energy electron energy loss spectroscopy

K. Schwarz, J. Fink, J. Pflüger, 1985 .

Scattering Theory Concepts and Chemical Bonding

K. Schwarz, J. Calais, 1980 .

On the existence of non-nuclear maxima in simple metals

K. Schwarz, P. Blaha, G. Madsen, 2002 .

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

K. Schwarz, P. Blaha, P. Novák, 2005 .

Calculated thermal properties of metals.

Janak, Schwarz, K. Schwarz, 1988, Physical review. B, Condensed matter.

Ligand dynamics on the surface of zirconium oxo clusters.

Karlheinz Schwarz, Ulrich Schubert, K. Schwarz, 2009, Physical chemistry chemical physics : PCCP.

Applications of Engel and Vosko's generalized gradient approximation in solids.

Schwarz, K. Schwarz, P. Blaha, 1994, Physical review. B, Condensed matter.

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

K. Schwarz, P. Blaha, F. Balakirev, 2011, 1410.7741.

High-energy break-up of 6Li as a tool to study the Big-Bang nucleosynthesis reaction 2H(alpha,gamma)6Li

K. Schwarz, P. Mohr, F. Uhlig, 2010, 1011.6179.

Light emission from direct band gap germanium containing split-interstitial defects

K. Schwarz, P. Blaha, T. Fromherz, 2021, Physical Review B.

Ab initio Calculations of the Electric Field Gradients in Solids in Relation to the Charge Distribution

K. Schwarz, P. Blaha, 1992 .