Search Results - "Myles, Charles W"

Prediction of Giant Thermoelectric Power Factor in Type-VIII Clathrate Si46 by Norouzzadeh, Payam, Myles, Charles W., Vashaee, Daryoosh

“…Clathrate materials have been the subject of intense interest and research for thermoelectric application. Nevertheless, from the very large number of…”
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First-Principles Investigation on Type-II Aluminum-Substituted Ternary and Quaternary Clathrate Semiconductors R8Al8Si128 (R = Cs, Rb), Cs8Na16Al24Si112 by Xue, Dong, Myles, Charles W.

“…Structural and vibrational properties of the aluminium-substituted ternary and quaternary clathrates R8Al8Si128 (R = Cs, Rb), Cs8Na16Al24Si112 are…”
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First-Principles Analysis of Vibrational Properties of Type II SiGe Alloy Clathrates by Xue, Dong, Myles, Charles W

“…We have mostly performed vibrational studies of Type-II silicon-germanium clathrate alloys, namely, Si Ge (0 < ≤ 128), using periodic density functional theory…”
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Electronic Property and Negative Thermal Expansion Behavior of Si136-xGex (x = 8, 32, 40, 104) Clathrate Solid Solution from First Principles by Xue, Dong, Myles, Charles W.

“…We present the electronic and vibrational studies on Si136-xGex (x = 8, 32, 40, 104) alloys, using the local density approximation (LDA) scheme. We find that a…”
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Framework Contraction in Na-Stuffed Si(cF136) by Beekman, Matt, Nenghabi, Emmanuel N, Biswas, Koushik, Myles, Charles W, Baitinger, Michael, Grin, Yuri, Nolas, George S

“…Systematic crystal structure refinements from powder X-ray diffraction data as well as density functional theory calculations demonstrate that the silicon…”
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Correction: First Principles Study of the Vibrational and Thermal Properties of Sn-Based Type II Clathrates CsxSn136 (0 ≤ x ≤ 24) and Rb24Ga24Sn112. Inorganics 2019, 7, 74 by Zahid, Hadeel, Xue, Dong, Myles, Charles W.

“…Dong Xue and his Ph [...]…”
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First Principles Study of the Vibrational and Thermal Properties of Sn-Based Type II Clathrates, CsxSn136 (0 ≤ x ≤ 24) and Rb24Ga24Sn112 by Zahid, Hadeel, Xue, Dong, Myles, Charles

“…After performing first-principles calculations of structural and vibrational properties of the semiconducting clathrates Rb24Ga24Sn112 along with binary…”
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Probing the mechanism of guest-framework bonding interactions through a first-principles study on the structural and electronic properties of type-II clathrate A x Si 136 (A = Na, K, Rb; 0 ≤ x ≤ 24) under pressure by Xue, Dong, Deng, Yanbin, Myles, Charles W

“…The role of noncovalent bonding, including multiatomic interactions (van der Waals-like forces) and ionic characteristics, in the intermetallic clathrate A Si…”
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Probing the mechanism of guest–framework bonding interactions through a first-principles study on the structural and electronic properties of type-II clathrate AxSi136 (A = Na, K, Rb; 0 ≤ x ≤ 24) under pressure by Xue, Dong, Deng, Yanbin, Myles, Charles W

“…The role of noncovalent bonding, including multiatomic interactions (van der Waals-like forces) and ionic characteristics, in the intermetallic clathrate…”
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first-principles lattice dynamical study of type-I, type-II, and type-VIII silicon clathrates by Norouzzadeh, Payam, Myles, Charles W.

“…The pristine crystalline type-I, type-II, and type-VIII silicon clathrates have been studied using state of the art first-principles calculations based on…”
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Rattling “guest” impurities in Si and Ge clathrate semiconductors by Myles, Charles W., Biswas, Koushik, Nenghabi, Emmanuel

“…In addition to their ground state, diamond structure, Si, Ge and Sn can form crystalline solids called clathrates. As in the diamond structure, in the…”
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Structural, electronic, phonon and thermodynamic properties of hypothetical type-VIII clathrates Ba8Si46 and Ba8Al16Si30 investigated by first principles by Norouzzadeh, Payam, Myles, Charles W., Vashaee, Daryoosh

“…•Properties of hypothetical clathrates-VIII Ba8Si46 and Ba8Al16Si30 are predicted.•Replacing some Si with Al decreases the band gap and the elastic…”
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Effect of Guest Atom Composition on the Structural and Vibrational Properties of the Type II Clathrate-Based Materials AxSi136, AxGe136 and AxSn136 (A = Na, K, Rb, Cs; 0 ≤ x ≤ 24) by Xue, Dong, Myles, Charles W, Higgins, Craig

“…Type II clathrates are interesting due to their potential thermoelectric applications. Powdered X-ray diffraction (XRD) data and density functional…”
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Theoretical study of the lattice thermal conductivity in Ge framework semiconductors by Dong, J, Sankey, O F, Myles, C W

“…The lattice thermal conductivity of Ge clathrates is investigated by evaluating the linear response theory heat current correlation functions using molecular…”
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Steady-state properties of lock-on current filaments in GaAs by Kambour, K., Kang, S., Myles, C.W., Hjalmarson, H.P.

“…Collective impact ionization has been used to explain lock-on in semi-insulating GaAs under high-voltage bias. We have used this theory to study some of the…”
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Probing the mechanism of guest-framework bonding interactions through a first-principles study on the structural and electronic properties of type-II clathrate A x Si136 (A = Na, K, Rb; 0 ≤ x ≤ 24) under pressure by Xue, Dong, Deng, Yanbin, Myles, Charles W

“…The role of noncovalent bonding, including multiatomic interactions (van der Waals-like forces) and ionic characteristics, in the intermetallic clathrate A x…”
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Rattling guest atoms in Si, Ge, and Sn-based type-II clathrate materials by Myles, Charles W., Dong, Jianjun, Sankey, Otto F.

“…We have studied the vibrational properties of some of the compounds based on the Type II silicon, germanium, and tin‐based clathrate materials using LDA…”
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Probing the mechanism of guest-framework bonding interactions through a first-principles study on the structural and electronic properties of type-II clathrate ASi (A = Na, K, Rb; 0 ≤ ≤ 24) under pressure by Xue, Dong, Deng, Yanbin, Myles, Charles W

“…The role of noncovalent bonding, including multiatomic interactions (van der Waals-like forces) and ionic characteristics, in the intermetallic clathrate A x…”
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Electronic Property and Negative Thermal Expansion Behavior of Si 136- x Ge x ( x = 8, 32, 40, 104) Clathrate Solid Solution from First Principles by Xue, Dong, Myles, Charles W

“…We present the electronic and vibrational studies on Si Ge ( = 8, 32, 40, 104) alloys, using the local density approximation (LDA) scheme. We find that a…”
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Electronic and vibrational properties of framework-substituted type-II silicon clathrates by Biswas, Koushik, Myles, Charles W.

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