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Creator | Title | Description | Subject | Date |
1 |
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Liu, Feng | Liu et al. reply | In our paper we were alluding to a structural phase transition rather than an order-disorder one. We agree with Blaschko2 that more work needs to be done regarding the statistical mechanics of the hydrogen ordering. This was already acknowledged in our paper when we stated that the model of nonint... | Structural phase transition; Hydrogen ordering; Ising lattice-gas models; Proton glass | 1990 |
2 |
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Liu, Feng | Theory of hydrogen pairing in yttrium | The energetics of hydrogen atoms interacting with yttrium have been investigated using the self-consistent cluster model and the local-density approximation. Our results provide a theoretical understanding of a range of novel phenomena observed recently in resistivity, neutron scattering, NMR, and ... | Hydrogen pairing; Self-consistent cluster model; Local-density approximation; Energetics | 1989-09 |
3 |
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Liu, Feng | (BAl12)Cs: a cluster-assembled solid | First-principles calculations on the geometry and stability of AlnBm clusters have been carried out to examine the effect of size, composition, and electronic-shell filling on their relative stability. It is shown that although Al and B are both trivalent, a BAl12 cluster is more stable than an Al1... | First-principles calculations; (BAl12)Cs; Cluster-assembled; AlnBm clusters | 1997-06 |
4 |
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Liu, Feng | Effect of size and dimensionality on the magnetic moment of transition metals | The effect of size and dimensionality on the magnetic moments of Fe, Co, and Ni have been studied theoretically by confining the atoms t o various structural forms such as chains,surfaces, and thin films. The size of these systems is controlled by limiting t h e number of atoms. A new first-princip... | Magnetic moment; Dimensionality; Size effects; Fe; Co; Ni | 1990 |
5 |
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Liu, Feng | Stability of doubly charged transition-metal dimers | The spatial dependence of the interaction potentials in doubly charged dimers of transition-metal atoms has been calculated by use of both the tight-binding and the self-consistent-field linear combination of atomic orbitals-molecular orbitals methods. The study reveals an interesting correlation be... | Doubly charged; Transition metal dimers; Spatial dependence; Interaction potentials; Metastability | 1987-11 |
6 |
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Liu, Feng | Magnetism of Al-Mn quasicrystals | The effect of symmetry and concentration of Mn on the magnetism of Al-Mn quasicrystals has been investigated through self-consistent density-functional calculations using molecular clusters and supercell band-structure schemes. A single Mn atom surrounded by 54 Al atoms in an icosahedral or a cuboct... | Al-Mn quasicrystals; Self-consistent; Density-functional calculations | 1993-07 |
7 |
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Liu, Feng | Simple theory of the electronic structure: clusters to crystals | A simple scheme based upon a cross between the molecular clusters and the tight-binding theory has been developed to calculate the electronic structure of a large class of systems ranging from molecules to solids. The method is applied to study the variations in the magnetic moments of Fe and Ni for... | Clusters; Tight-binding theory; Magnetic moment | 1988-09 |
8 |
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Liu, Feng | Magnetism in small vanadium clusters | Using the self-consistent-field molecular-orbital theory and the density-functional approximation, we show that vanadium could become magnetic if its size and dimension were constrained. This is illustrated for vanadium forming clusters with body-centered-cubic (bcc) geometry as well as for linear c... | Vanadium clusters; Molecular-orbital theory; Density-functional approximation; Stoner criterion | 1991-04 |
9 |
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Liu, Feng | Quantum size effect on the magnetism of finite systems | The magnetic moments of the ferromagnetic transition metals Fe, Co, and Ni confined to one-dimensional chains are found to fluctuate with increasing chain length before converging to the infinite limit. This quantum size effect is derived from a simple first-principles theory that we have developed... | Quantum size; Finite systems; Ferromagnetic transition metals; Magnetic moments; Fe; Co; Ni; Molecular-orbital approach | 1990-07 |
10 |
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Liu, Feng | Magnetism and local order II: self-consistent cluster calculations | The effect of the local environment on the magnetic moment and its convergence to bulk value has been studied self-consistently by using a molecular-cluster model within the framework of spin-density-functional theory. We show that the magnetic moment of the central atom in clusters of 43 Ni atoms a... | Local order; Magnetic moment; Molecular-cluster model; Spin-density-functional theory | 1989-07 |
11 |
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Liu, Feng | Magnetism and local order: ab initio tight-binding theory | The effects of the local environment on the electronic structure and magnetic moments of Fe, Co, and Ni have been studied by confining these atoms to assume various structural forms such as chains, surfaces, layers, and crystals. The coordination number of the atoms can thus be changed over a wide r... | Local order; Ab-initio tight-binding theory; Magnetic moment; Electronic structure; Fe; Co; Ni | 1989-04 |