Search Results - "Mahanti, S. D"

Validity of the rigid band approximation in the study of the thermopower of narrow band gap semiconductors by Lee, Mal-Soon, Mahanti, S. D.

“…Theoretical studies of thermoelectric properties using ab initio electronic structure calculations help not only to understand existing experimental data but…”
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Colossal Magnetoresistance in a Mott Insulator via Magnetic Field-Driven Insulator-Metal Transition by Zhu, M, Peng, J, Zou, T, Prokes, K, Mahanti, S D, Hong, T, Mao, Z Q, Liu, G Q, Ke, X

“…We present a new type of colossal magnetoresistance (CMR) arising from an anomalous collapse of the Mott insulating state via a modest magnetic field in a…”
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Atomic ordering and gap formation in Ag-Sb-based ternary chalcogenides by Hoang, Khang, Mahanti, S D, Salvador, James R, Kanatzidis, Mercouri G

“…Novel semiconductors with tailored properties can be designed theoretically based on our understanding of the interplay of atomic and electronic structures 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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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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On the Bohr-van Leeuwen theorem, the non-existence of classical magnetism in thermal equilibrium by Kaplan, T. A, Mahanti, S. D

“…We point out that the classical Langevin equation for a charged particle moving on a ring in a constant magnetic field perpendicular to the ring leads at long…”
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Canted-spin-caused electric dipoles: A local symmetry theory by Kaplan, T. A., Mahanti, S. D.

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REAu2In4 (RE = La, Ce, Pr, Nd):  Polyindides from Liquid Indium by Salvador, James R, Hoang, Khang, Mahanti, S. D, Kanatzidis, Mercouri G

“…The series of compounds REAu2In4 (RE = La, Ce, Pr, Nd) crystallize from excess In as rod-shaped single crystals. All members adopt the orthorhombic space group…”
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Ab Initio Studies of Hydrogen Defects in CdTe by Rak, Zs, Mahanti, S. D., Mandal, Krishna C.

“…Using first-principles calculations based on density functional theory, we have investigated the nature of H defects in CdTe. The formation energy calculations…”
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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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Electronic structure and thermoelectric properties of Sb-based semiconducting half-Heusler compounds by Lee, Mal-Soon, Poudeu, Ferdinand P., Mahanti, S. D.

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Defect-induced rigidity enhancement in layered semiconductors by Rák, Zs, Mahanti, S.D., Mandal, Krishna C., Fernelius, N.C.

“…We discuss the mechanism responsible for the observed improvement in the structural properties of In-doped GaSe, a layered material of great current interest…”
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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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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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Electronic structure of Zr-Ni-Sn systems: role of clustering and nanostructures in half-Heusler and Heusler limits by Do, Dat T, Mahanti, S D, Pulikkoti, Jiji J

“…Half-Heusler and Heusler compounds have been of great interest for several decades for thermoelectric, magnetic, half-metallic and many other interesting…”
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Impurity clustering and impurity-induced bands in PbTe-, SnTe-, and GeTe-based bulk thermoelectrics by Hoang, Khang, Mahanti, S. D., Kanatzidis, Mercouri G.

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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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Tuning the Magnetic Exchange via a Control of Orbital Hybridization in Cr2(Te1-xWx)O6 by Zhu, M, Do, D, Dela Cruz, C R, Dun, Z, Zhou, H D, Mahanti, S D, Ke, X

“…We report the complex magnetic phase diagram and electronic structure of Cr2(Te1-xWx)O6 systems. While compounds with different x values possess the same…”
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Tuning the Magnetic Exchange via a Control of Orbital Hybridization in Cr 2 ( Te 1 − x W x ) O 6 by Zhu, M., Do, D., Dela Cruz, C. R., Dun, Z., Zhou, H. D., Mahanti, S. D., Ke, X.

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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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