DFTDipolemomentHalf-SandwichlanthanidesElectronic structure of the half-sandwich complexes [Ln(AlMe4)2CpR] with (Ln=Lu, Y, La), (CpR = 1,3-(Me3Si)2C5H3 and C5Me5), has been investigated using density functional theory method at the ZORA/PW91/TZP level. The study reveals that the ...
DFT calculations on the structural, mechanical, electro-magnetic and transport properties of half-metallic CsPuO3 alloy doi:10.1063/5.0248321In this piece of work, we have scrutinized the structural, mechanical, electro-magnetic and thermoelectric properties of simple oxide-based perovskite CsPuO3 within...
Surface half metallicity and thermodynamic stability of 001-plane Ti2XSi (X=Mn, Co) Heusler alloys (HAs): A DFT approach - ScienceDirect LA B,LZ A,LCA B,... 被引量: 0发表: 2021年 Magnetism and Half-Metallicity in the Fe2ZrP Heusler Alloy The electronic structure and magnetic properties...
The structural, electronic, elastic, magnetic, and thermoelectric characteristics of three novel Ta-based half-Heusler alloys, CsTaC, CsTaSi, and CsTaGe, have been investigated using the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method within the density functional theory (DFT). The...
Half-metallic and ferromagnetic phases in CrSH monolayers using DFT+U and BO-MD calculations doi:10.1039/D4CP04563GWe present a comprehensive investigation of the structural, electronic, magnetic, and vibrational properties of CrSH monolayers in the 1T and 1H phases using density functional theory (...
Thermoelectric and half-metallic behavior of the novel Heusler alloy RbCrC: Ab-initio DFT studyHalf-Heuslerhalf-metallicityelasticthermodynamicthermoelectric propertiesThe aim of this work is to investigate the half-metallicity behavior, elastic, thermodynamic and thermoelectric properties of the heusler ...
The half-lantern compound [{Pt(bzq)(μ-C7H4NOS-κN,S)}2] (2) (bzq = benzo[h]quinoline, C7H4NOS = 2-mercaptobenzoxazolate) was prepared selectively by reaction of equimolar amounts of potassium 2-mercaptobenzoxazolate (KC7H4NOS, 1) and [Pt(bzq)(NCMe)2]ClO4. Complex 2 undergo...
Surface half metallicity and thermodynamic stability of 001-plane Ti2XSi (X=Mn,Co) Heusler alloys (HAs): a DFT approach 2021We report the surface stability and surface half-metallicity of Ti2XSi (X=Mn/Co) [001] slab with natural TiSi and TiX(X=Mn/Co) terminals from the first... L Ki...
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