Results 11 to 20 of about 49,790 (296)
Molecules, 2021 Transition metal silicides are promising materials for improved electronic devices, and this motivates achieving a better understanding of transition metal bonds to silicon.
Meagan S. Oakley +2 more
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Structural, electronic and vibrational properties of BaHfO3 compound in cubic phase based on first principles calculations [PDF]
شیمی کاربردی روز, 2016 In this research, structural, electronic and vibrational properties of cubic BaHfO3 are investigated by using pseudopotential method, within the framework of density functional theory (DFT) and with two local density approximation (LDA) and generalized ...
heidarali shafiegol, morteza fazelzadeh
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Generating resonating-valence-bond states through Dicke subradiance [PDF]
Physical Review A, 2017 5 pages, 4 ...
Ganesh, R. +2 more
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Computation, 2021 In this work, we present a method to build a first order reduced density matrix (1-RDM) of a molecule from variational Quantum Monte Carlo (VMC) computations by means of a given correlated mapping wave function.
Carmelo Naim, Claudio Amovilli
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Au core stabilizes CO adsorption onto Pd leading to CO2 production
Materials Today Advances, 2020 Au core and Pd shell supported on carbon structure Au@Pd/C can cleave the C–C bond of ethanol molecules leading to the production of a relatively high amount of CO2 when compared with Pd/C electrocatalyst as the attenuated total reflectance - Fourier ...
E.H. Fontes +5 more
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The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations [PDF]
Journal of Advanced Dielectrics, 2019 The electronic structure and optical properties of Ca3(Mn1−xTix)2O7 (x=0, 1/8, 2/8, 3/8, 4/8) were studied by first-principle calculations within the generalized gradient approximation approaches (GGA).
Fengqi Wang +7 more
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Alchemy, 2022 Energi celah pita dan density of state (DOS) dari NaY(1-x)LaxTiO4 (x = 0; 0,25; 0,50 dan 0,75) dapat diprediksi secara teoritis menggunakan pendekatan density functional theory (DFT).
Wisanggeni Bayu Aji, Hari Sutrisno
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Stiefel Liquids: Possible Non-Lagrangian Quantum Criticality from Intertwined Orders
Physical Review X, 2021 We propose a new type of quantum liquids, dubbed Stiefel liquids, based on (2+1)-dimensional nonlinear sigma models on target space SO(N)/SO(4), supplemented with Wess-Zumino-Witten terms.
Liujun Zou, Yin-Chen He, Chong Wang
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The generalized valence bond description of O2 [PDF]
The Journal of Chemical Physics, 1975 A b initio calculations using the generalized valence bond (GVB) method have been carried out for the lowest triplet and singlet states of O2 at internuclear distances (R) between 2a0 and 6a0. In contrast to other orbital descriptions, GVB leads correctly to ground state oxygen atoms as the bond length is increased to infinity.
Moss, B. J. +2 more
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Spin and orbital valence bond solids in a one-dimensional spin-orbital system: Schwinger boson mean field theory [PDF]
, 2005 A generalized one-dimensional $SU(2)\times SU(2)$ spin-orbital model is studied by Schwinger boson mean-field theory (SBMFT). We explore mainly the dimer phases and clarify how to capture properly the low temperature properties of such a system by SBMFT.
A. Auerbach +5 more
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