Search Results - "Mahanti, SD"

Ab initio study of deep defect states in narrow band-gap semiconductors: group III impurities in PbTe by Ahmad, Salameh, Hoang, Khang, Mahanti, S D

“…The nature of deep defect states, in general, and those associated with group III elements (Ga, In, Tl) in narrow band-gap IV-VI semiconductors (PbTe and…”
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Resonant states in the electronic structure of the high performance thermoelectrics AgPbmSbTe2+m: The role of Ag-Sb microstructures by BILC, Daniel, MAHANTI, S. D, QUAREZ, Eric, HSU, Kuei-Fang, PCIONEK, Robert, KANATZIDIS, M. G

“…Ab initio electronic structure calculations based on gradient corrected density-functional theory were performed on a class of novel quaternary compounds…”
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Charge ordering and self-assembled nanostructures in a fcc Coulomb lattice gas by HOANG, Khang, DESAI, Keyur, MAHANTI, S. D

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On the Lamellar Compounds CuBiP2Se6, AgBiP2Se6 and AgBiP2S6. Antiferroelectric Phase Transitions Due to Cooperative Cu+ and Bi3+ Ion Motion by Gave, Matthew A, Bilc, Daniel, Mahanti, S. D, Breshears, Jean D, Kanatzidis, Mercouri G

“…CuBiP2Se6, AgBiP2Se6, and AgBiP2S6 were prepared from the corresponding elements. CuBiP2Se6 and AgBiP2Se6 crystallize in the space group R3̄ with a =…”
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Crystal Growth, Thermoelectric Properties, and Electronic Structure of AgBi3S5 and AgSbxBi3-xS5 (x = 0.3) by KIM, Jun-Ho, CHUNG, Duck-Young, BILC, Daniel, LOO, Sim, SHORT, Jarrod, MAHANTI, Subhendra D., HOGAN, Tim, KANATZIDIS, Mercouri G.

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Lamellar Mesostructured Silicas with Chemically Significant Hierarchical Morphologies by Karkamkar, A. J., Kim, S.-S., Mahanti, S. D., Pinnavaia, T. J.

“…We describe the hierarchical structures of mesostructured silicas assembled from electrically neutral and unsymmetrical Gemini surfactants of the type…”
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Structure factor for the periodic walls of mesoporous MCM-41 molecular sieves by Hammond, W., Prouzet, Eric, Mahanti, S.D., Pinnavaia, Thomas J.

“…A periodic wall model has been developed to calculate the structure factor of hexagonal MCM-41 molecular sieves. This is a discrete lattice version of the…”
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Stabilization of New Forms of the Intermetallic Phases β-RENiGe2 (RE = Dy, Ho, Er, Tm, Yb, Lu) in Liquid Indium by Salvador, J. R, Gour, J. R, Bilc, D, Mahanti, S. D, Kanatzidis, M. G

“…Flux conditions using liquid indium bypass the thermodynamically stable structure and yield new forms of the phases RENiGe2 (RE = Dy, Er, Yb, Lu). The…”
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Intermetallic Compounds with Near Zintl Phase Behavior:  RE2Zn3Ge6 (RE = La, Ce, Pr, Nd) Grown from Liquid Indium by Salvador, James R, Bilc, Daniel, Gour, Jeffrey R, Mahanti, Subhendra D, Kanatzidis, Mercouri G

“…A series of compounds has been discovered while investigating reactions of rare earth, transition metals, and Ge in excess indium. These compounds, RE2Zn3Ge6…”
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Li2PbGeS4 and Li2EuGeS4:  Polar Chalcopyrites with a Severe Tetragonal Compression by Aitken, Jennifer A, Larson, Paul, Mahanti, S. D, Kanatzidis, Mercouri G

“…Li2PbGeS4 and Li2EuGeS4 form by dissolving Pb/Eu and Ge in molten Li2S9 at 600−650 °C. They crystallize in the tetragonal, noncentrosymmetric space group I-42m…”
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Stabilization of β-SiB3 from Liquid Ga: A Boron-Rich Binary Semiconductor Resistant to High-Temperature Air Oxidation by Salvador, James R., Bilc, Daniel, Mahanti, S. D., Kanatzidis, Mercouri G.

“…Unlike the original form of SiB3, which has a huge compositional spread in its Si/B ratio and a crystal structure with Si atoms randomly distributed over all…”
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Tb4FeGe8 Grown in Liquid Gallium:  Trans−Cis Chains from the Distortion of a Planar Ge Square Net by Zhuravleva, Marina A, Bilc, Daniel, Pcionek, Robert J, Mahanti, S. D, Kanatzidis, Mercouri G

“…The ternary germanide Tb4FeGe8 was obtained from Ga flux reactions. The crystal structure studied with single-crystal X-ray diffraction revealed the existence…”
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Theoretical study of encapsulated alkali metal atoms in nanoporous channels of ITQ-4 zeolite: One-dimensional metals and inorganic electrides by HONG LI, MAHANTI, S. D

“…Electronic structure calculations within density-functional theory have been carried out in a class of novel inorganic electrides M-ITQ-4 zeolite (M = Na, K,…”
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Water Mediated Proton Transfer in a Mesostructured Aluminosilicate Framework:  An ab Initio Molecular Dynamics Study by Li, Hong, Mahanti, S. D, Pinnavaia, Thomas J

“…The proton transfer process mediated by water molecules adsorbed in an aluminosilicate framework has been studied using ab initio molecular dynamics…”
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Yb9Zn4Bi9:  Extension of the Zintl Concept to the Mixed-Valent Spectator Cations by Kim, Sung-Jin, Salvador, Jim, Bilc, Daniel, Mahanti, S. D, Kanatzidis, Mercouri G

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RE2MAl6Si4 (RE = Gd, Tb, Dy; M = Au, Pt):  Layered Quaternary Intermetallics Featuring CaAl2Si2-Type and YNiAl4Ge2-Type Slabs Grown from Aluminum Flux by Latturner, Susan E, Bilc, Daniel, Mahanti, S. D, Kanatzidis, Mercouri G

“…Six new intermetallic aluminum silicidesGd2PtAl6Si4, Gd2AuAl6Si4, Tb2PtAl6Si4, Tb2AuAl6Si4, Dy2PtAl6Si4, and Dy2AuAl6Si4have been obtained from reactions…”
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Modeling the Local Structure and Energetics of Protozeolitic Nanoclusters in Hydrothermally Stable Aluminosilicate Mesostructures by Li, Hong, Mahanti, S. D, Pinnavaia, Thomas J

“…The density functional theory (DFT) method is used to investigate the structure and bonding of silica and aluminosilicate nanoclusters containing five- and…”
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Yb8Ge3Sb5, a Metallic Mixed-Valent Zintl Phase Containing the Polymeric 1 ∞[Ge3 4-] Anions by Salvador, James R, Bilc, Daniel, Mahanti, S. D, Hogan, Tim, Guo, Fu, Kanatzidis, Mercouri G

“…Yb8Ge3Sb5 is a nonclassical Zintl phase with metallic properties arising from the electropositive “spectator” cations of Yb. This compound contains the new…”
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Networklike Pattern Formation in Phase Separating Polymer Solutions: A Molecular Dynamics Study by Bhattacharya, Aniket, Mahanti, S. D., Chakrabarti, Amitabha

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Multinary Intermetallics from Molten Al. Synthesis of SmNiAl4Ge2 and YNiAl4Ge2. Possible Spin Frustration in Separated Triangular Sm3+ Layers by Sieve, B, Chen, X, Cowen, J, Larson, P, Mahanti, S. D, Kanatzidis, M. G

“…SmNiAl4Ge2 crystallizes from molten Al containing Sm, Ni, and Ge. The compound crystallizes in the rhomohedral space group R3m with a = 4.1121(6) Å, c =…”
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