Results 81 to 90 of about 978,564 (238)
The Superconducting Properties of Elemental Pb Under Pressure
Condensed MatterBased on first-principles calculations, we systematically investigate the crystal structure, electronic structure, and superconductivity of metallic lead under pressure.
Shu-Ke Xuan +3 more
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First principles calculations of oxygen adsorption on the UN (001) surface
, 2010 Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain considerable ...
A.V. Bandura +29 more
core +1 more source
Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers
MetalsFlat honeycomblike Sb and Bi monolayers have been fabricated epitaxially on Ag(111) and SiC(0001) substrates, respectively, although their freestanding structures are found to prefer a buckled form. Based on ab initio total energy calculations and phonon
Chang-Tian Wang, Yuanji Xu, Chang Zhou
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Schottky barrier formation and band bending revealed by first principles calculations
, 2015 An atomistic insight into potential barrier formation and band bending at the interface between a metal and an n-type semiconductor is achieved by ab initio simulations and model analysis of a prototype Schottky diode, i.e., niobium doped rutile titania ...
Fang, Yurui +4 more
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Calculation of isotope effects from first principles
Biochimica et Biophysica Acta (BBA) - Bioenergetics, 2000 Various means of calculating the effect of changing the mass of a given atom upon a chemical process are reviewed. Of particular interest is the deuterium isotope effect comparing the normal protium nucleus with its heavier deuterium congener. The replacement of the bridging protium in a neutral hydrogen bond such as the water dimer by a deuterium ...
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Erratum: First-principles calculation of the structural stability of
, 2011 A. Östlin, Levente Vitos
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Ideal Hopf-link mode in phonon material Ba2OsH6
JPhys MaterialsPhonon systems have emerged as potential platforms for exploring nontrivial band topologies. Meanwhile, two (or more) closed nodal lines (CNLs) may nest with each other and form a Hopf-link mode in momentum space.
Jianhua Wang +5 more
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First-principles thousand-atom quantum dot calculations
Physical Review B, 2004 A charge patching method and an idealized surface passivation are used to calculate the single electronic states of IV-IV, III-V, II-VI semiconductor quantum dots up to a thousand atoms. This approach scales linearly and has a 1000-fold speed-up compared to direct first-principles methods with a cost of eigenenergy error of about 20 meV. The calculated
Wang, Lin-Wang, Li, Jingbo
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Thermodynamic calculation of phase diagrams for Al-C-X（X=Mo，Nb，Ta，V）
Cailiao gongchengThe Al-C-X（X=Mo，Nb，Ta，V） systems are studied by CALPHAD （calculation of phase diagrams） coupled with first-principles calculations. Two ternary phases，Ta5Al3C and Ta2AlC are identified in the Al-C-Ta system.
SHI Chuang +6 more
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