Search Results - "BILC, Daniel"

Low-dimensional transport and large thermoelectric power factors in bulk semiconductors by band engineering of highly directional electronic states by Bilc, Daniel I, Hautier, Geoffroy, Waroquiers, David, Rignanese, Gian-Marco, Ghosez, Philippe

“…Thermoelectrics are promising for addressing energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been…”
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Electronic and Thermoelectric Properties of Transition-Metal Dichalcogenides by Bilc, Daniel I, Benea, Diana, Pop, Viorel, Ghosez, Philippe, Verstraete, Matthieu J

“…Using first-principles electronic structure calculations performed within the B1-WC hybrid functional, we study the thickness and strain dependency of…”
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Spontaneous 2-dimensional carrier confinement at the n-type SrTiO3/LaAlO3 interface by Delugas, Pietro, Filippetti, Alessio, Fiorentini, Vincenzo, Bilc, Daniel I, Fontaine, Denis, Ghosez, Philippe

“…We describe the intrinsic mechanism of 2-dimensional electron confinement at the n-type SrTiO3/LaAlO3 interface as a function of the sheet carrier density n(s)…”
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First-Principles Modeling of SrTiO3 Based Oxides for Thermoelectric Applications by Bilc, Daniel I, Floare, Calin G, Zârbo, Liviu P, Garabagiu, Sorina, Lemal, Sebastien, Ghosez, Philippe

“…Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their…”
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First-Principles Study of the Thermoelectric Properties of SrRuO3 by Miao, Naihua, Xu, Bin, Bristowe, Nicholas C, Bilc, Daniel I, Verstraete, Matthieu J, Ghosez, Philippe

“…The Seebeck coefficient, thermoelectric power factor, electrical conductivity, and electronic thermal conductivity of the orthorhombic Pbnm phase of SrRuO3 are…”
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Roles of Defects and Sb-Doping in the Thermoelectric Properties of Full-Heusler Fe 2 TiSn by Pallecchi, Ilaria, Bilc, Daniel I, Pani, Marcella, Ricci, Fabio, Lemal, Sébastien, Ghosez, Philippe, Marré, Daniele

“…The potential of Fe TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet proven experimentally, due to the…”
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Highly confined spin-polarized two-dimensional electron gas in SrTiO3/SrRuO3 superlattices by Verissimo-Alves, Marcos, García-Fernández, Pablo, Bilc, Daniel I, Ghosez, Philippe, Junquera, Javier

“…We report first-principles characterization of the structural and electronic properties of (SrTiO3)5/(SrRuO3)1 superlattices. We show that the system exhibits…”
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Electroresistance Effect in Ferroelectric Tunnel Junctions with Symmetric Electrodes by Bilc, Daniel I, Novaes, Frederico D, Íñiguez, Jorge, Ordejón, Pablo, Ghosez, Philippe

“…Understanding the effects that govern electronic transport in ferroelectric tunnel junctions (FTJs) is of vital importance to improve the efficiency of devices…”
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Roles of Defects and Sb-Doping in the Thermoelectric Properties of Full-Heusler Fe2TiSn by Pallecchi, Ilaria, Bilc, Daniel I., Pani, Marcella, Ricci, Fabio, Lemal, Sébastien, Ghosez, Philippe, Marré, Daniele

“…The potential of Fe2TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet proven experimentally, due to the…”
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Electronic and thermoelectric properties of Fe2VAl: The role of defects and disorder by Bilc, Daniel, Ghosez, Philippe

“…Using first-principles calculations, we show that Fe2VAl is an indirect band-gap semiconductor. Our calculations reveal that its semimetallic character (which…”
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Impressive Structural Diversity and Polymorphism in the Modular Compounds ABi3Q5 (A = Rb, Cs; Q = S, Se, Te) by Iordanidis, Lykourgos, Bilc, Daniel, Mahanti, Subhendra D, Kanatzidis, Mercouri G

“…An outstanding example of structural diversity and complexity is found in the compounds with the general formula ABi3Q5 (A = alkali metal; Q = chalcogen)…”
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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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Highly Confined Spin-Polarized Two-Dimensional Electron Gas in SrTiO 3 / SrRuO 3 Superlattices by Verissimo-Alves, Marcos, García-Fernández, Pablo, Bilc, Daniel I., Ghosez, Philippe, Junquera, Javier

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First-Principles Modeling of SrTiO 3 Based Oxides for Thermoelectric Applications by Bilc, Daniel I., Floare, Calin G., Zârbo, Liviu P., Garabagiu, Sorina, Lemal, Sebastien, Ghosez, Philippe

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First-Principles Study of the Thermoelectric Properties of SrRuO 3 by Miao, Naihua, Xu, Bin, Bristowe, Nicholas C., Bilc, Daniel I., Verstraete, Matthieu J., Ghosez, Philippe

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Hydrogen-Saturated Silicon Nanowires Heavily Doped with Interstitial and Substitutional Transition Metals by Durgun, E, Bilc, D. I, Ciraci, S, Ghosez, Ph

“…We report a first-principles systematic study of atomic, electronic, and magnetic properties of hydrogen-saturated silicon nanowires (H-SiNW) that are heavily…”
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First-principles calculations of the structural and dynamical properties of ferroelectric YMnO3 by Prikockyte, A., Bilc, D., Hermet, P., Dubourdieu, C., Ghosez, P.

“…We report the structural and dynamical properties of the ground state ferroelectric P6(3)cm structure of hexagonal YMnO3. The lattice parameters, atomic…”
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Hybrid functional study of prototypical multiferroic bismuth ferrite by Goffinet, M., Hermet, P., Bilc, D. I., Ghosez, Ph

“…We report a systematic comparison of various exchange-correlation functionals for the prediction of the structural, magnetic, electronic, and dynamical…”
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Syntheses, crystal Structures and electronic Structures of new metal chalcoiodides Bi{sub 2}CuSe{sub 3}I and Bi{sub 6}Cu{sub 3}S{sub 10}I by Liang, I-Chu, Bilc, Daniel I., Manoli, Maria, Chang, Wei-Yun, Lin, Wen-Fu, Kyratsi, Theodora, Hsu, Kuei-Fang

“…Two new metal chalcoiodides were synthesized by solid-state reactions at 400 °C. Crystal Data: Bi{sub 2}CuSe{sub 3}I, 1, monoclinic, C2/m, a=14.243(2) Å,…”
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Frustration of tilts and A-site driven ferroelectricity in KNbO3-LiNbO3 alloys by Bilc, D I, Singh, D J

“…Density functional calculations for K(0.5)Li(0.5)NbO(3) show strong A-site driven ferroelectricity, even though the average tolerance factor is significantly…”
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