Search Results - "PODLOUCKY, R"

Polaronic hole trapping in doped BaBiO3 by Franchini, C, Kresse, G, Podloucky, R

“…The present ab initio study shows that in BaBiO3, Bi3+ sites can trap two holes from the valence band to form Bi5+ cations. The trapping is accompanied by…”
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Electronic thermal conductivity as derived by density functional theory by Chen, M. X., Podloucky, R.

“…Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure of merit of thermoelectric materials. Traditionally, when…”
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Ab initio study of the mechanical properties of NiAl microalloyed by X = Cr , Mo , Ti , Ga by Lazar, P., Podloucky, R.

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Density functional theory study of MnO by a hybrid functional approach by FRANCHINI, C, BAYER, V, PODLOUCKY, R, PAIER, J, KRESSE, G

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Synthesis, characterization, electronic structure, and phonon properties of the noncentrosymmetric superconductor LaPtSi by Kneidinger, F., Michor, H., Sidorenko, A., Bauer, E., Zeiringer, I., Rogl, P., Blaas-Schenner, C., Reith, D., Podloucky, R.

“…In the present work we report on the synthesis, crystal structure, and physical properties (resistivity, magnetization, heat capacity) in combination with…”
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Superconductivity in non-centrosymmetric materials by Kneidinger, F., Bauer, E., Zeiringer, I., Rogl, P., Blaas-Schenner, C., Reith, D., Podloucky, R.

“…•Superconductivity in absence of inversion symmetry of the crystal structure is characterised by a removal of the spin degeneracy of electrons which allows for…”
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Thermoelectric properties of Ba-Cu-Si clathrates by Yan, X., Chen, M. X., Laumann, S., Bauer, E., Rogl, P., Podloucky, R., Paschen, S.

“…In the search for cheaper representatives of thermoelectric clathrates, we have investigated the type-I clathrates Ba sub(8) Cu sub(x) Si sub(46-x) (3.6 [< or…”
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Strain and structure driven complex magnetic ordering of a CoO overlayer on Ir(100) by Mittendorfer, F, Weinert, M, Podloucky, R, Redinger, J

“…We investigate the magnetic ordering in the ultrathin c(10×2) CoO(111) film supported on Ir(100) on the basis of ab initio calculations. We find a close…”
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Spin transition in a four-coordinate iron oxide by Kageyama, H, Kawakami, T, Tsujimoto, Y, Chen, Xing-Qiu, Fu, C. L, Tassel, C, Kitada, A, Suto, S, Hirama, K, Sekiya, Y, Makino, Y, Okada, T, Yagi, T, Hayashi, N, Yoshimura, K, Nasu, S, Podloucky, R, Takano, M

“…Spin transition has attracted the interest of researchers in various fields since the early 1930s, with thousands of examples now recognized, including those…”
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The ternary system Au–Ba–Si: Clathrate solution, electronic structure, physical properties, phase equilibria and crystal structures by Zeiringer, I., Chen, MingXing, Grytsiv, A., Bauer, E., Podloucky, R., Effenberger, H., Rogl, P.

“…We report on (i) the phase relations at 800°C within the ternary system Au–Ba–Si up to 33.3at.% Ba, (ii) on the crystallographic data of new ternary compounds,…”
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Cage-Forming Compounds in the Ba–Rh–Ge System: From Thermoelectrics to Superconductivity by Falmbigl, M, Kneidinger, F, Chen, M, Grytsiv, A, Michor, H, Royanian, E, Bauer, E, Effenberger, H, Podloucky, R, Rogl, P

“…Phase relations and solidification behavior in the Ge-rich part of the phase diagram have been determined in two isothermal sections at 700 and 750 °C and in a…”
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Superconductivity in novel Ge-based skutterudites: {Sr,Ba}pt4Ge12 by Bauer, E, Grytsiv, A, Chen, Xing-Qiu, Melnychenko-Koblyuk, N, Hilscher, G, Kaldarar, H, Michor, H, Royanian, E, Giester, G, Rotter, M, Podloucky, R, Rogl, P

“…Combining experiments and ab initio models we report on SrPt4Ge12 and BaPt4Ge12 as members of a novel class of superconducting skutterudites, where Sr or Ba…”
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Phase equilibria, crystal chemistry, electronic structure and physical properties of Ag–Ba–Ge clathrates by Zeiringer, I., Chen, MingXing, Bednar, I., Royanian, E., Bauer, E., Podloucky, R., Grytsiv, A., Rogl, P., Effenberger, H.

“…In the Ag–Ba–Ge system the clathrate type-Ι solid solution, Ba 8Ag x Ge 46− x − y □ y , extends at 800 °C from binary Ba 8Ge 43□ 3 (□ is a vacancy) to Ba 8Ag…”
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A critical consideration of magnetism and composition of (bcc) Cu precipitates in (bcc) Fe by Schober, M., Eidenberger, E., Leitner, H., Staron, P., Reith, D., Podloucky, R.

“…Atom probe and small-angle neutron scattering (SANS) measurements were carried out in order to investigate the chemical composition of (bcc) Cu precipitates in…”
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Ab initio study of ground-state properties of the laves phase compounds TiCr2, ZrCr2, and HfCr2 by CHEN, Xing-Qiu, WOLF, W, PODLOUCKY, R, ROGL, P

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Bonding and strength of solid nitrogen in the cubic gauche (cg-N) structure by Chen, Xing-Qiu, Fu, C. L., Podloucky, R.

“…Recently, the unusual high-pressure cubic gauche structure of solid nitrogen (cg-N) was experimentally synthesized. Our first-principle calculations reveal…”
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Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO by Chen, Xing-Qiu, Fu, C. L., Franchini, C., Podloucky, R.

“…The electronic and magnetic properties of newly synthesized tetragonal CuO with c/a >1 is calculated by means of hybrid density functional theory. We predict…”
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Density functional study of the polar MnO ( 111 ) surface by Franchini, C., Bayer, V., Podloucky, R., Parteder, G., Surnev, S., Netzer, F. P.

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Clathrate formation in the systems Sr–Cu–Ge and {Ba,Sr}–Cu–Ge by Zeiringer, I., Moser, R., Kneidinger, F., Podloucky, R., Royanian, E., Grytsiv, A., Bauer, E., Giester, G., Falmbigl, M., Rogl, P.

“…In the ternary system Sr–Cu–Ge, a novel clathrate type-I phase was detected, Sr8CuxGe46−x (5.2≤x<5.4), which exists close to the Zintl limit in a small…”
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Miedema’s model revisited: The parameter ϕ ∗ for Ti, Zr, and Hf by Chen, Xing-Qiu, Podloucky, R.

“…Failures of Miedema’s model to predict enthalpies of formation for binary Zr-based compounds are attributed to the original choice of the parameter for…”
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