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61.
We investigate the effect of geometry on the ground-state ordering of artificially frustrated magnetic rectangular and triangular lattices by Monte Carlo method. By varying the vertical lattice spacing while keeping the horizontal one fixed, we show that when the ratio of vertical to horizontal lattice spacing, labeled by η, is less than 1.82, the ground state of the rectangular lattice presents long-range antiferromagnetic order and for η?1.82 the ground state changes to long-range mixed ferromagnetic and antiferromagnetic order. For the frustrated triangular lattice, the short-range ordered state as well as two long-range ordered ground states occurs transiently at η=0.87 and 2, where the energies of the two ground states with long-range order are approximately equal. In addition, the level of frustration of both frustrated lattices is found to be largely relevant to the ratio η. 相似文献
62.
将基态氦原子的波函数取作1s2和1s2s两个组态函数的叠加,利用组态相互作用方法解析计算了氦原子基态的非相对论能量.计算结果表明,考虑激发态1s2s与基态的相互作用,可以获得0.029 38Hartree的基态能量修正.本文的解析组态相互作用方法可作为量子力学教学的有益补充. 相似文献
63.
64.
The Falicov–Kimball model consists of spinless electrons and classical particles (ions) on a lattice. The electrons hop between nearest neighbor sites, while the ions do not. We consider the model with equal numbers of ions and electrons and with a large on-site attractive force between ions and electrons. For densities 1/4 and 1/5, the ion configuration in the ground state had been proved to be periodic. We prove that for density 2/9 it is periodic as well. However, for densities between 1/4 and 1/5 other than 2/9 we prove that the ion configuration in the ground state is not periodic. Instead there is phase separation. For densities in (1/5, 2/9) the ground-state ion configuration is a mixture of the density 1/5 and 2/9 ground-state ion configurations. For the interval (2/9, 1/4) it is a mixture of the density 2/9 and 1/4 ground states. 相似文献
65.
李春霞 《原子与分子物理学报》2007,24(5):1060-1064
基于密度泛函理论(DFT)的第一性原理方法(DMOL3程序),在广义梯度近似(GGA)下,计算了中小尺寸II~VI族(CdS)n和(CdTe)n团簇的基态结构、最高占据轨道(HOMO)和最低未占据轨道(LUMO)的能隙、结合能等,比较了(CdS)n和(CdTe)n两种团簇的基态结构,能隙与结合能随尺寸变化关系的差异等. 相似文献
66.
采用密度泛函理论的B3LYP方法和二次组态相互作用(QCISD(T))方法优化计算了OH分子基态(X2Π)的平衡结构、振动频率和离解能.根据原子分子反应静力学原理,导出了OH分子基态(X2Π)的合理离解极限,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Be,αe,ωe和ωeχe),计算结果与实验数据符合得相当好.
关键词:
OH分子
2Π)')" href="#">基态(X2Π)
势能函数 相似文献
67.
用量子力学微扰论方法计算了Eu^2 在立方晶场中基态能级分裂的一级修正,并给出了相应能级的零级近似波矢。 相似文献
68.
D. Blume Chris H. Greene 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(1):83-86
We analyze various microscopic calculations of vibrational frequencies for 4HeN clusters, N = 3-728. The lowest breathing frequency with total angular momentum J = 0 varies smoothly as a function of N, with a maximum around N = 50-120.
Received 11 July 2001 相似文献
69.
70.
G.I. Japaridze S. Sarkar 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,28(2):139-144
A one-dimensional model of interacting electrons with on-site U, nearest-neighbor V, and pair-hopping interaction W is studied at half-filling using the continuum limit field theory approach. The ground state phase diagram is obtained for
a wide range of coupling constants. In addition to the insulating spin-density wave (SDW) and charge-density wave (CDW) phases
for large U and V, respectively, we identify a bond-charge-density-wave (BCDW) phase W < 0, | U - 2V| < | 2W| and a bond-spin-density-wave (BSDW) for W > 0, | U - 2V| < W. The possibility of bond-located ordering results from the site-off-diagonal nature of the pair-hopping term and is a special
feature of the half-filled band case. The BCDW phase corresponding to an enhanced Peierls instability in the system. The BdSDW
is an unconventional insulating magnetic phase, characterized by a gapless spin excitation spectrum and a staggered magnetization
located on bonds between sites. The general ground state phase diagram including insulating, metallic, and superconducting
phases is discussed. A transition to the η-superconducting phase at | U - 2V| ≪ 2t?W is briefly discussed.
Received 20 February 2002 / Received in final form 11 April 2002 Published online 19 July 2002 相似文献