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Gerd Steinle-Neumann

Bayerisches Geoinstitut
University Bayreuth
95440 Bayreuth

List of Publications (pdf upon request)

L. Yuan, G. Steinle-Neumann, and A. Suzuki, Structure and density of H2O-rich Mg2SiO4 melts at high pressure from ab initio simulations, J. Geophys. Res. 125, e2020JB020365 (2020).
DOI: 10.1029/2020JB020365
T. Meier, F. Trybel, G. Criniti, D. Laniel, S. Khandarkhaeva, E. Koemets, T. Fedotenko, K. Glazyrin, M. Hanfland, M. Bykov, G. Steinle-Neumann, N. Dubrovinskaia and L. Dubrovinsky, Proton Mobility in Copper Hydride from High-Pressure Nuclear Magnetic Resonance, Phys. Rev. B 102, 165109 (2020).
DOI: 10.1103/PhysRevB.102.165109
L. Yuan and G. Steinle-Neumann, Strong sequestration of hydrogen into the Earth’s core during planetary differentiation, Geophys. Res. Lett. 47, e2020GL088303 (2020).
E. Posner and G. Steinle-Neumann, Mass transport and structural properties of binary liquid iron alloys at high pressure, Geoch., Geophys., Geosys. 20, 3556-3568 (2019).
DOI: 10.1029/2019GC008393
T. Meier, F. Trybel, S. Khandarkhaeva, G. Steinle-Neumann, S. Chariton, T. Fedotenko, S. Petitgirard, M. Hanfland, K. Glazyrin, N. Dubrovinskaia and L. Dubrovinsky, Pressure-Induced Hydrogen-Hydrogen Interaction in Metallic FeH Revealed by NMR, Phys. Rev. X 9, 031008 (2019).
DOI: 10.1103/PhysRevX.9.031008
F. Wagle and G. Steinle-Neumann, Liquid iron equation of state to the terapascal regime from ab initio simulations, J. Geophys. Res. 124, 3350-3364 (2019).
DOI: 10.1029/2018JB016994
J.-A. Korell, M. French, G. Steinle-Neumann and R. Redmer, Paramagnetic-to-diamagnetic transition in dense liquid iron and its influence on electronic transport properties, Phys. Rev. Lett. 122, 086601 (2019).
DOI: 10.1103/PhysRevLett.122.086601
F. Wagle, G. Steinle-Neumann and N. de Koker, Resistivity saturation in liquid iron-light-element alloys at conditions of planetary cores from first principles computations, Comptes Rendus Geoscience 351, 154-162 (2019).
K. Hakim, A. Rivoldini, T. Van Hoolst, S. Cottenier, J. Jaeken, T. Chust, and G. Steinle-Neumann, A new ab initio equation of state of hcp-Fe and its implication on the interior structure and mass-radius relations of rocky super-Earths, Icarus 313, 61-78. 
DOI: 10.1016/j.icarus.2018.05.005
F. Wagle, G. Steinle-Neumann, and N. de Koker, Saturation and negative temperature coefficient of electrical resistivity in liquid iron-sulfur alloys at high densities from first-principles calculations, Phys. Rev. B. 97, 094307 (2018).
F. Wagle and G. Steinle-Neumann, Electrical resistivity discontinuity of iron along the melting curve, Geophys. J. Int. 213, 237-243 (2018).
T. C. Chust, G. Steinle-Neumann, D. Dolejš, B. S. A. Schuberth, and H.-P. Bunge, MMA-EoS: A Computational Framework for Mineralogical Thermodynamics, J. Geophys. Res. 122, 9881-9920 (2017).
E. Posner, G. Steinle-Neumann, V. Vlček and D. C. Rubie, Structural changes and anomalous self-diffusion of oxygen in liquid iron at high pressure, Geophys. Res. Lett. 44, 3562-3534 (2017).
E. Posner, D. C. Rubie, D. J. Frost, and G. Steinle-Neumann, Experimental determination of oxygen diffusion in liquid iron at high pressure, Earth Planet. Sci. Lett. 464, 116-123 (2017).
DOI: 10.1016/j.epsl.2017.02.020
45. E. Posner, D. C. Rubie, D. J. Frost, V. Vlček, and G. Steinle-Neumann, High P-T experiments and first principles calculations of the diffusion of Si and Cr in liquid iron, Geochim. Cosmochim. Acta 203, 323-342 (2017).
DOI: 10.1016/j.gca.2017.01.024
V. Vlcek, H. R. Eisenberg, G. Steinle-Neumann, D. Neuhauser, E. Rabani, and R. Baer, Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems, Phys. Rev. Lett. 116, 186401 (2016).
DOI: 10.1103/PhysRevLett.116.186401
Z. Chemia, D. Dolejs, and G. Steinle-Neumann, Thermal effects of variable material properties and metamorphic reactions in a three-component subducting slab, J. Geophys. Res. 120, 6823-6845 (2015).
H. Ni, H. Hui, and G. Steinle-Neumann, Transport properties of silicate melts, Reviews of Geophysics 53, 715-744 (2015).
V. Vlcek, H. R. Eisenberg, G. Steinle-Neumann, L. Kronik, and R. Baer, Deviations from piecewise linearity in the solid-state limit with approximate density functionals, J. Chem. Phys. 142, 034107 (2015).
DOI: 10.1063/1.4905236
V. Vlcek, G.Steinle-Neumann, L. Leppert, R. Armiento, and S. Kümmel, Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional, Phys. Rev. B 91, 035107 (2015).
DOI:  10.1103/PhysRevB.91.035107
H. Gou, G. Steinle-Neumann, E. Bykova, Y. Nakjima, N. Miyajima, Y. Li, S. V. Ovsyannikov, L. S. Dubrovinsky, and N. Dubrovinskaia, Stability of MnB2 with AlB2 -type structure revealed by first-principles calculations and experiments, Appl. Phys. Lett. 102, 061906 (2013).
DOI: 10.1063/1.4792273
P. Maierova, T. Chust, G. Steinle-Neumann, O. Cadek, H. Cizkova, The effect of variable thermal diffusivity on kinematic models of subduction, J. Geophys. Res. 117, B07202 (2012).
DOI: 10.1029/2011JB009119
V. Vlcek, N. de Koker, and G. Steinle-Neumann, Electrical and thermal conductivity of Al liquid at high pressures and temperatures from ab-initio computations, Phys. Rev. B. 85, 184201 (2012).
DOI: 10.1103/PhysRevB.85.184201
N. de Koker, G. Steinle-Neumann, and V. Vlcek, Electrical resistivity and thermal conductivity of liquid Fe alloys at high P and T, and heat flux in Earth's core, Proc. Nat. Acad. Sciences (USA) 109, 4070-4073 (2012).
DOI: 10.1073/pnas.1111841109
O. Adjaoud, G. Steinle-Neumann, and S. Jahn, Tranport properties of Mg2SiO4 liquid at high pressure: Physical state of the magma ocean, Earth Planet. Sci. Lett. 312, 463-470 (2011).
DOI: 10.1016/j.epsl.2011.10.025
M. Mookherjee. Y. Nakajima, G. Steinle-Neumann, K. Glazyrin, X. Wu, L. Dubrovinsky, C. McCammon, and A. Chumakov, High pressure behavior of iron carbide (Fe7C3) at inner core conditions, J. Geophys. Res. 116,  B04201 (2011).
DOI: 10.1029/2010JB007819
X. Wu, G. Steinle-Neumann, O. Narygina, C. McCammon, and L. Dubrovinsky, Structural evolution and iron oxidation state of LiNbO3-type FeTiO3 at high pressure, High Pressure Research 30, 395-405 (2010).
DOI: 10.1080/08957959.2010.484284
X. Wu, E. Holbig, and G. Steinle-Neumann, Structural stability of TiO2 at high pressure in density-functional-theory based calculations, J. Phys.: Cond Matter 22, 295501 (2010).
DOI: 10.1088/0953-8984/22/29/295501
M. Mookherjee and G. Steinle-Neumann, Detecting deeply subducted crust from the elasticity of hollandite, Earth Planet. Sci Lett. 288, 349-358 (2009).
DOI: 10.1016/j.epsl.2009.09.037
O. Adjaoud, G. Steinle-Neumann, B. P. Burton, and A. v. d. Walle, First-principles phase diagram calculations for the HfC-TiC, ZrC-TiC and HfC-ZrC solid solutions, Phys. Rev. B 80, 134112 (2009).
DOI: 10.1103/PhysRevB.80.134112
X. Wu, G. Steinle-Neumann, O. Narygina, I. Kantor, C. McCammon, V. Prakapenka, V. Swamy, and L. Dubrovinsky, High pressure behavior of perovskite: FeTiO3 dissociation into (Fe1-xTixO) and Fe1+xTi2-xO5, Phys. Rev. Lett. 103, 065503 (2009).
DOI: 10.1103/PhysRevLett.103.065503
I. Kantor, L. Dubrovinsky, C. McCammon, G. Steinle-Neumann, A. Kantor, N. Skorodumova, S. Pascarelli, and G. Aquilanti, Short range order and Fe clustering in Mg1-xFexO under high pressure, Phys. Rev. B 80, 014204 (2009).
DOI: 10.1103/PhysRevB.80.014204
X. Wu, M. Kanzaki, S. Qin, G. Steinle-Neumann, and L. Dubrovinsky, Structural study of FeP2 at high pressure, High Pressure Research 29, 235-244 (2009).
DOI: 10.1080/08957950802597221
K. K. M. Lee, G. Steinle-Neumann, and S. Akber-Knutson, Ab-initio prediction of potassium partitioning between Fe- and Al-bearing MgSiO3 perovskite and post-perovskite, Phys. Earth Planet. Int. 174, 247-253 (2009). DOI: 10.1016/j.pepi.2008.09.003
M. Mookherjee and G. Steinle-Neumann, Elasticity of phase X at high pressure, Geophys. Res. Lett. 36, L08307 (2009). DOI: 10.1029/2009GL037782
X. Wu, G. Steinle-Neumann, S. Qin, M. Kanzaki, and L. Dubrovinsky, Pressure-induced phase transitions of AX2-type iron pnictides: ab-initio study, J. Phys.: Cond. Matter 21, 185403 (2009). DOI: 10.1088/0953-8984/21/18/185403
X. Wu, G. Steinle-Neumann, O. Narygina, I. Kantor, C. McCammon, S. Pascarelli, G. Aquilanti, V. Prakapenka, and L. Dubrovinsky, Iron oxidation state of FeTiO3 under high pressure, Phys. Rev. B 79, 094106 (2009).
DOI: 10.1103/PhysRevB.79.094106
B. S. A. Schuberth, H.-P. Bunge, G. Steinle-Neumann, C. Moder, and J. Oeser, Thermal vs. elastic heterogeneity in high-resolution mantle circulation models with pyrolitic composition: high plume excess temperatures in the lowermost mantle, Geochem. Geophys. Geosystems 10, Q01W01 (2009).
DOI: 10.1029/2008GC002235
O. Adjaoud, G. Steinle-Neumann, and S. Jahn, Mg2SiO4 liquid under high pressure from molecular dynamics, Chemical Geology 256, 185-192 (2008).
DOI: 10.1016/j.chemgeo.2008.06.031
D. Antonageli, L. R. Benedetti, D. L. Farber, G. Steinle-Neumann, A.-L. Auzende, J. Badro, M. Hanfland, and M. Krisch, Anomalous pressure evolution of the axial ratio c/a in hcp cobalt: interplay between structure, magnetism and lattice dynamics, Applied Physics Letter 92, 111911 (2008).
DOI: 10.1063/1.2897038
G. Steinle-Neumann, Magneto-elastic effects in compressed cobalt from first principles, Phys. Rev. B 77, 104109 (2008).
DOI: 10.1103/PhysRevB.77.104109
K. K. M. Lee and G. Steinle-Neumann, Ab-initio study of the effect of pressure and chemistry on the electron-capture radioactive decay constants of 7Be, 22Na and 40K, Earth Planet. Sci. Lett. 267, 628-636 (2008).
DOI: 10.1016/j.epsl.2007.12.014
S. Klotz, G. Steinle-Neumann, Th. Strässle, J. Philippe, Th. Hansen, and M. J. Wenzel, Magnetism and the Verwey transition in Fe3O4 under pressure, Phys. Rev. B 77, 012411 (2008).
DOI: 10.1103/PhysRevB.77.012411
A. S. Piazzoni, G. Steinle-Neumann, H.-P. Bunge, and D. Dolejs, A mineralogical model for density and elasticity of the Earth's mantle, Geochem. Geophys. Geosystems 8, Q11010 (2007).
 DOI: 10.1029/2007GC001697
M. J. Wenzel and G. Steinle-Neumann, Nonequivalence of the octahedral sites of cubic Fe3O4 magnetite, Phys. Rev. B 75, 214430 (2007).
DOI: 10.1103/PhysRevB.75.214430
M. Iuga, G. Steinle-Neumann, and J. Meinhardt, Ab-initio simulations of elastic constants for some ceramic materials, European Physics Journal B 58, 127-133 (2007).
DOI: 10.1140/epjb/e2007-00209-1
E. Stoyanov, F. Langenhorst, and G. Steinle-Neumann, The effect of valence state and site geometry on Ti L3,2 and O K electron energy-loss spectra of TixOy phases, American Mineralogist 92, 577-586 (2007).
DOI: 10.2138/am.2007.2344
E. Holbig, L. S. Dubrovinsky, G. Steinle-Neumann, V, Prakapenka, and V. Swamy, Compression behavior of Zr-doped nanoanatase, Zeitschrift für Naturforschung 61b, 1577-1585 (2006).
K. K. M. Lee and G. Steinle-Neumann, High pressure alloying of iron and xenon: "Missing" Xe in the Earth's core?, J. Geophys. Res. 111, B02202 (2006).
DOI: 10.1029/2005JB00378
S. Akber-Knutson, G. Steinle-Neumann, and P. Asimow, The effect of Al on the sharpness of the MgSiO3 perovskite to post-perovskite transition, Geophys. Res. Lett. 32, L14303 (2005).
DOI: 10.1029/2005GL023192
G. Steinle-Neumann and R. E. Cohen, Comment on 'On the importance of the free energy for elasticity under pressure', J. Phys.: Cond. Matter 16, 8783-8786 (2004).
DOI: 10.1088/0953-8984/16/47/028
K. K. M. Lee, G. Steinle-Neumann, and R. Jeanloz, Ab-initio high pressure alloying of iron and potassium: Implications for the Earth's core, Geopys. Res. Lett. 31, L11603 (2004).
DOI: 10.1029/2004GL019839
G. Steinle-Neumann, R. E. Cohen, and L. Stixrude, Magnetism in iron as a function of pressure, J. Phys.: Cond. Matter 16, S1109-1119 (2004).
DOI: 10.1088/0953-8984/16/14/020
G. Steinle-Neumann, L. Stixrude, and R. E. Cohen, Magnetism in dense hexagonal iron, Proc. Nat. Acad. Sciences (USA) 101, 33-36 (2004).
DOI: 10.1073/pnas.2237239100
R. E. Cohen, S. Gramsch, G. Steinle-Neumann, and L. Stixrude, Importance of magnetism in phase stability, equation of state, and elasticity, Proceedings of the International School of Physics "Enrico Fermi" Volume CXLVII "High-Pressure Phenomena", eds. R. J. Hemley et al., pp 215-238, IOS Press, Washington, DC (2003).
arXiv: cond-mat/0110025

G. Steinle-Neumann, L. Stixrude, and R. E. Cohen, Physical properties of iron in the inner core, in Core dynamics, structure, and rotation, Geodynamics Series , vol. 31, edited by V. Dehant et al., pp. 137-162, American Geophysical Union, Washington, DC (2003).
arXiv: physics/020405
G. Steinle-Neumann, L. Stixrude, R. E. Cohen, and O. Gülseren, Elasticity of iron at the temperature of the Earth's inner core, Nature 413, 57-60 (2001).
DOI: 10.1038/35092536
G. Steinle-Neumann, L. Stixrude, and R. E. Cohen, Absence of lattice strain anomalies at the electronic topological transition in zinc at high pressure, Phys. Rev. B 63, 054103 (2001).
DOI: 10.1103/PhysRevB.63.054103
G. Steinle-Neumann, L. Stixrude, and R. E. Cohen, First-principles elastic constants for the hcp transition metals Fe, Co, and Re at high pressure, Phys. Rev. B 60, 791-799 (1999).
DOI: 10.1103/PhysRevB.60.791

Last changed: November 01, 2020.