Tailoring magnetic anisotropy at the ferromagnetic/ferroelectric interface (2008)
Duan, Chun-Gang, Velev, Julian P., Sabirianov, R. F., Mei, W. N., Jaswal, Sitaram, Tsymbal, Evgeny Y.
It is predicted that magnetic anisotropy of a thin magnetic film may be affected by the polarization of a ferroelectric material. Using a Fe/BaTiO3 bilayer as a representative model and performing...
Li, Guangping, Sabirianov, R. F., Lu, Jing, Zeng, Xiao Cheng, Mei, W. N.
We perform total energy calculations on a manganese atom encapsulated inside a C60 cage using density functional theory with the generalized gradient approximation through three optimization schemes...
A Low-Temperature Specific Heat Study of the Giant Dielectric Constant Materials (2007)
Sun, C. P., Liu, Jianjun, Duan, Chun-gang, Mei, W. N., Yang, H. D.
Low-temperature specific-heat study has been performed on the insulating giant dielectric constant material CaCu3Ti4O12 and two related compounds, Bi2/3Cu3Ti4O12 and La0.5Na0.5Cu3Ti4O12, from 0.6 to...
Electronic, magnetic and transport properties of rare-earth monopnictides (2007)
Duan, Chun-Gang, Sabiryanov, Ildar F., Mei, W. N., Dowben, Peter A., Jaswal, Sitaram, Tsymbal, Evgeny Y.
The electronic structures and magnetic properties of many rare-earth monopnictides are reviewed in this article. Possible candidate materials for spintronics devices from the rare-earth monopnictide...
Corrigendum, Re: The structure of the CoS2 (100)-(1Ã1) surface (2007)
Yu, Z. X., Van Hove, M. A., Tong, S. Y., Wisbey, David, Losovyj, Ya. B., Wu, Ning, ...
Different surface terminations have been previously discussed in reference [12] of J. Phys.: Condens. Matter 19 156223 (i.e., Ying Jiu Jin and Jae Il Lee 2006 Phys. Rev. B 73 064405) and we...
The structure of the CoS2 (100)-(1 Ã 1) surface (2007)
Yu, Z. X., Van Hove, M. A., Tong, S. Y., Wisbey, David, Losovyj, Ya. B., Wu, Ning, ...
Quantitative low-energy electron diffraction (LEED) has been used to determine the structure of the cubic CoS2 (100)-(1 Ã 1) surface. The clearly favored structural model from the LEED analysis is...
Correlation effects and electronic structure of Gd@C60 (2007)
Sabirianov, R. F., Mei, W. N., Lu, Jing, Gao, Yi, Zeng, Xiao Cheng, Bolskar, R. D., ...
We have investigated the electronic structure of Gd@C60 using ab initio calculations, photoemission and resonant photoemission (constant initial state spectroscopy). In comparing our calculations...
Correlation effects and electronic structure of Gd@C60 (2007)
Sabirianov, R. F., Mei, W. N., Lu, Jing, Gao, Yi, Zeng, Xiao Cheng, Bolskar, R. D., ...
We have investigated the electronic structure of Gd@C60 using ab initio calculations, photoemission and resonant photoemission (constant initial state spectroscopy). In comparing our calculations...
Erratum: Strain Induced Half-Metal to Semiconductor Transition in GdN (2006)
Duan, Chun-gang, Sabiryanov, R.F., Liu, Jianjun, Mei, W.N., Dowben, Peter A., Hardy, J.R.
The minus sign of the Heisenberg Hamiltonian on p. 3 should be removed since in this Letter we use the negative value to represent ferromagnetic interaction.
Magnetic ordering in Gd monopnictides: Indirect exchange versus superexchange interaction (2006)
Duan, Chun-gang, Sabiryanov, Renat F., Mei, W.N., Dowben, Peter A., Jaswal, Sitaram, Tsymbal, Evgeny Y.
The exchange interaction parameters of Gd monopnictides are deduced from fitting the total energies of different magnetic configurations to those computed within the Heisenberg model. The magnetic...
Strain induced half-metal to semiconductor transition in GdN (2005)
Sabiryanov, R. F., Liu, J., Mei, W. N., Dowben, P. A., Hardy, J. R.
We have investigated the electronic structure and magnetic properties of GdN as a function of unit cell volume. Based on the first-principles calculations of GdN, we observe that there is a...
Theoretical study of the magnetic ordering in rare-earth compounds (2004)
Duan, Chun-gang, Sabirianov, Renat F., Liu, Jianjun, Mei, W.N., Dowben, Peter A., Hardy, John R.
We present a detailed theoretical study of the magnetic ordering in heavy rare-earth compounds with a face-centered-cubic structure. In addition to the exchange interactions which are counted up to...
Molecular dynamics simulation of the order-disorder phase transition in solid NaNO$_2$ (2003)
Yin, Wei-Guo, Mei, W. N., Liu, J., Smith, R. W., Hardy, J. R.
We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which...
Theoretical study on the optical properties of polyvinylidene fluoride crystal (2003)
Duan, Chun-gang, Mei, W. N., Yin, Wei-Guo, Liu, Jianjun, Hardy, J. R., Bai, Mengjun, ...
We report our first-principles studies on the linear and non-linear optical properties of ferroelectric polyvinylidene fluoride crystal. Calculated values of the refractive indices agree well with...
We calculate the angular resolved photoemission spectra (ARPES) of a spin-1/2 Heisenberg antiferromagnet as a function of magnetic fields using both the exact diagonalization method and...
Spectral functions of the Falicov-Kimball model with electronic ferroelectricity (2003)
Yin, Wei-Guo, Mei, W. N., Duan, Chun-Gang, Lin, Hai-Qing, Hardy, J. R.
We calculate the angular resolved photoemission spectrum of the Falicov-Kimball model with electronic ferroelectricity where $d$- and $f$-electrons have different hoppings. In mix-valence regimes,...
Duan, Chun-gang, Mei, W.N., Hardy, J.R., Ducharme, Stephen, Choi, Jaewu, Dowben, Peter A.
The electronic structure and band symmetries of the ferroelectric phase of poly (vinylidene fluoride) (PVDF) are studied by using the first-principles density-functional method. Our calculated...
Duan, Chun-gang, Mei, W.N., Hardy, J.R., Ducharme, Stephen, Choi, Jaewu, Dowben, Peter A.
The electronic structure and band symmetries of the ferroelectric phase of poly (vinylidene fluoride) (PVDF) are studied by using the first-principles density-functional method. Our calculated...
Charge Transfer, Polarization and Relaxation Effects in the Auger Lineshapes of Si. (2002)
Ramaker,D. E., Hutson,F. L., Turner,N. H., Mei,W. N.
The Auger lineshapes of Si are quantitatively interpreted noting particularly the core hole screening effects as exhibited through charge transfer, polarization, and atomic relaxation. The KL sub 1v,...
Resonant and localized breathing modes in terminal regions of the DNA double helix.
Putnam, B F, Van Zandt, L L, Prohofsky, E W, Mei, W N
A Green's function approach is used in constructing a dynamic model of a semi-infinite length of the DNA homopolymer B poly(d) . poly(d). Considerable attention is focused on the hydrogen bond...
Resonant and localized breathing modes in terminal regions of the DNA double helix.
Putnam, B F, Van Zandt, L L, Prohofsky, E W, Mei, W N
A Green's function approach is used in constructing a dynamic model of a semi-infinite length of the DNA homopolymer B poly(d) . poly(d). Considerable attention is focused on the hydrogen bond...