We use theGGA+U scheme to consider the effects of on-site electron-electron interactions. Results show that in contrast to the rough estimation of the total magnetic moment of the unit cell, based on the Slater-Pauling behavior in the half-Heusler systems, this system has an antiferromagnetic...
Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce Journal of Chemical Theory & ComputationLutfalla, S.; Shapovalov, V.; Bell, A. T. Calibration of the DFT/GGA+U Method for Determination of ...
Keywords: Mg3Ce; First-principle; GGA+U method 0 引言镁合金作为一种结构材料,由于其密度低,比强度搞,可以循环利用等诸多优点,而被广泛的应用于航空航天等领域。在当前钢铁资源日益匮乏的今天,镁由于其物产丰富,被视为二十一世纪最具有潜力的新型结构材料[1,2]。但是镁合金在其实际应用中被它的一些缺陷所...
Keywords: Mg3Ce; First-principle; GGA+U method 5 10 15 20 25 30 35 40 0 引言 镁合金作为一种结构材料, 由于其密度低, 比强度搞, 可以循环利用等诸多优点, 而被 广泛的应用于航空航天等领域。 在当前钢铁资源日益匮乏的今天, 镁由于其物产丰富, 被视 为二十一世纪最具有潜力的新型结构材料[1,2...
A first-principles study on monoclinic C2/c copper pyrovanadate β-Cu_2V_2O_7 has been performed using the generalized gradient approximation (GGA) and GGA +U method. The optimized unit-cell parameters and atomic coordinates of β-Cu_2V_2O_7 agree well with experimental data. The optimize...
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The optical properties of anatase and rutile TiO are obtained by means of the GGA+U method, and the results are in good agreement with experiments and other theoretical data. Further, we present the comparison of the electronic structure, birefringence, and anisotropy between the two phases of ...
MSDS ¥2200/100 μL Cat No.25674-1-AP 浓度:650 μg/ml 库存:现货 点击咨询售前客服 点击咨询售后客服 SpeciesApplicationTitle humanWB J Clin Invest Chromosomal 3q amplicon encodes essential regulators of secretory vesicles that drive secretory addiction in cancer ...
Purification Method Antigen affinity purification UNIPROT ID Q9UJY4 Storage Buffer PBS with 0.02% sodium azide and 50% glycerol pH 7.3. Storage Conditions Store at -20°C. Stable for one year after shipment. Aliquoting is unnecessary for -20oC storage. 背景介绍 GGA2, also known as VEAR, bel...
Influence of Zr–S co-doping on the electronic structure and optical properties of anatase TiO2: first-principles GGA + U methodTitanium dioxide has received much attraction in the field of photocatalysts applied for hydrogen production from the water splitting due to its unique set of desirable ...