Search Results - "Madsen, G. K. H"

Charge order in magnetite. An LDA+U study by Madsen, G. K. H, Novák, P

“…The electronic structure of the monoclinic structure of $\chem{Fe_3O_4}$ is studied using both the local density approximation (LDA) and the LDA+U. The LDA…”
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Colossal Seebeck coefficient in strongly correlated semiconductor FeSb2 by Bentien, A, Johnsen, S, Madsen, G. K. H, Iversen, B. B, Steglich, F

“…For more than a decade strongly correlated semiconductors and Kondo insulators have been considered as potential thermoelectric materials. Such materials have…”
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Electronic structure calculations of solids using the WIEN2k package for material sciences by Schwarz, K., Blaha, P., Madsen, G.K.H.

“…In studies of the electronic structure of solids, the augmented plane wave (APW) method is the basis for the solution of the Kohn–Sham equations of density…”
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Colossal Seebeck coefficient in strongly correlated semiconductor FeSb2 by Bentien, A, Johnsen, S, Madsen, G. K. H, Iversen, B. B, Steglich, F

“…While processing the original paper the link to a pdf file containing supplementary information was erroneously not inserted in the printed version nor the…”
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Colossal Seebeck coefficient in strongly correlated semiconductor FeSb 2 by Bentien, A., Johnsen, S., Madsen, G. K. H., Iversen, B. B., Steglich, F.

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High pressure behaviour of TbN: an X-ray diffraction and computational study by Jakobsen, J.M., Madsen, G.K.H., Jørgensen, J.-E., Staun Olsen, J., Gerward, L.

“…In the present work, we report an X-ray powder diffraction study of TbN up to an applied hydrostatic pressure of 43 GPa. TbN was found to be stable in the B1…”
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Anomalously large lattice thermal conductivity in metallic tungsten carbide and its origin in the electronic structure by Kundu, A., Ma, J., Carrete, J., Madsen, G.K.H., Li, W.

“…Usually, the thermal conductivity is predominantly contributed by electrons in metals. In this work, by using first-principles calculations we find that in…”
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Barium dynamics in noble-metal clathrates by Johnsen, S., Christensen, M., Thomsen, B., Madsen, G. K. H., Iversen, B. B.

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A DFT study of formation energies of Fe–Zn–Al intermetallics and solutes by Klaver, T.P.C., Madsen, G.K.H., Drautz, R.

“…We report Density Functional Theory results on FeAl and FeZn intermetallics and Fe, Zn and Al solute atoms. The formation energies of fully relaxed…”
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Neural-Network Force Field Backed Nested Sampling: Study of the Silicon p-T Phase Diagram by Unglert, N, Carrete, J, Pártay, L. B, Madsen, G. K. H

“…Nested sampling is a promising method for calculating phase diagrams of materials, however, the computational cost limits its applicability if ab-initio…”
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Colossal Seebeck coefficient in strongly correlated semiconductor FeSb 2 by Bentien, A., Johnsen, S., Madsen, G. K. H., Iversen, B. B., Steglich, F.

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A global search for the optimal bandstructure for thermoelectric applications by Lykke, L., Sofo, J., Iversen, B. B., Madsen, G. K. H.

“…Abstract only…”
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X-ray and neutron diffraction study of benzoylacetone in the temperature range 8-300 K: comparison with other cis-enol molecules by Herbstein, Frank H., Iversen, Bo Brummerstedt, Kapon, Moshe, Larsen, Finn Krebs, Madsen, Georg Kent Hellerup, Reisner, George M.

“…The crystal structure of benzoylacetone (1‐phenyl‐1,3‐butanedione, C10H10O2; P21/c, Z = 4) has been determined at 300, 160 (both Mo Kα X‐ray diffraction, XRD),…”
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Experimental and theoretical investigations of strongly correlated FeSb 2 − x Sn x by Bentien, A., Madsen, G. K. H., Johnsen, S., Iversen, B. B.

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LAPW Study of the Existence of Non Nuclear Maxima in the Electron Density by Madsen, G. K. H., Blaha, P., Schwarz, K., Sofo, O., Gatti, C.

“…Abstract only…”
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