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| 2. |
- G.E. Grechnev,, et al.
(författare)
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Electronic structure and magnetic properties of Lithium manganese spinels
- 2003
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Ingår i: J.Magn. Magn. Matt.. ; 258, s. 287-289
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Tidskriftsartikel (refereegranskat)abstract
- Electronic and magnetic structures of the spinel-type lithium–manganese oxides LixMn2O4, x=0,0.5,1, are studied ab initio by employing a full-potential LMTO method. The effect of the orthorhombic distortion on electronic structure and magnetism of LiMn2O4 was investigated, and our calculations do not show a substantial charge ordering at the structural transition from the cubic spinel to the orthorhombic structure.
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| 3. |
- Grechnev, Alexei, et al.
(författare)
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Balanced crystal orbital overlap population : a tool for analysing chemical bonds in solids
- 2003
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Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 15:45, s. 7751-7761
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Tidskriftsartikel (refereegranskat)abstract
- A new tool for analysing theoretically the chemical bonding in solids is proposed. A balanced crystal orbital overlap population (BCOOP) is an energy resolved quantity which is positive for bonding states and negative for antibonding states, hence enabling a distinction between bonding and antibonding contributions to the chemical bond. Unlike the conventional crystal orbital overlap population (COOP), BCOOP handles correctly the situation of crystal orbitals being nearly linear dependent, which is often the case in the solid state. Also, BCOOP is much less basis set dependent than COOP. A BCOOP implementation within the full-potential linear muffin tin orbital method is presented and illustrated for Si, TiC and Ru. Thus, BCOOP is compared to the COOP and crystal orbital Hamilton population (COHP) for systems with chemical bonds ranging from metallic to covalent character.
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| 4. |
- Grechnev, G. E., et al.
(författare)
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Magnetic susceptibility of hcp iron and the seismic anisotropy of Earth's inner core
- 2003
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Ingår i: PHYSICAL REVIEW B. - 1098-0121. ; 68:6, s. 064414-
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Tidskriftsartikel (refereegranskat)abstract
- The seismic anisotropy of the Earth's core is believed to be due to a preferred orientation of hexagonal close packed (hcp) iron crystals that constitute the dominating element in the inner core. In this connection, the magnetic properties of the hcp iron in an external magnetic field are very interesting and are studied here by employing an ab initio full-potential linear muffin tin orbital method. By this means the magnetic susceptibility chi of hcp iron and its anisotropy energy for pressures and temperatures corresponding to the Earth's inner core conditions have been evaluated in the framework of the local spin density approximation. The accuracy of this method has been validated by calculating the anisotropic susceptibility of paramagnetic transition metals that form in the hcp crystal structure at ambient conditions. Our calculations demonstrate that for hcp iron the anisotropy of chi is dependent on the c/a ratio. In conjunction with recent data on the c/a ratio and elastic constants of hcp iron, the magnetic anisotropy can explain the seismic anisotropy of the Earth's inner core.
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| 5. |
- Kollar, J., et al.
(författare)
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Calculation of surface stress for fcc transition metals
- 2003
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 68:24, s. 245417-
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Tidskriftsartikel (refereegranskat)abstract
- Using the density functional theory, formulated within the framework of the exact muffin-tin orbitals method, we have calculated the surface stress for the (111) free surfaces of the fcc 4d and 5d transition metals. Good agreement is obtained with the available ab initio data for Pd, Ir, and Au, while for Pt we predict a surface stress, which is about 33% lower compared to former theoretical results. The present surface stress values for the 4d and 5d fcc metals show the typical trend characteristic for the cohesive or surface energies of d series.
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| 6. |
- Li, S., et al.
(författare)
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Crystallographic structures of PbWO4
- 2003
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Ingår i: High Pressure Research. - : Informa UK Limited. - 0895-7959 .- 1477-2299. ; 23:3, s. 343-347
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Tidskriftsartikel (refereegranskat)
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