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| 2. |
- Ahuja, Rajeev, et al.
(författare)
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Electronic and optical properties of lead iodide
- 2002
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 92:12, s. 7219-7224
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Tidskriftsartikel (refereegranskat)abstract
- The electronic properties and the optical absorption of lead iodide (PbI2) have been investigated experimentally by means of optical absorption and spectroscopic ellipsometry, and theoretically by a full-potential linear muffin-tin-orbital method. PbI2 has been recognized as a very promising detector material with a large technological applicability. Its band-gap energy as a function of temperature has also been measured by optical absorption. The temperature dependence has been fitted by two different relations, and a discussion of these fittings is given.
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| 3. |
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| 4. |
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| 5. |
- Belonoshko, Anatoly B., et al.
(författare)
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High-pressure crystal structure studies of Fe, Ru and Os
- 2004
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Ingår i: Journal of Physics and Chemistry of Solids. - : Elsevier BV. - 0022-3697 .- 1879-2553. ; 65:09-aug, s. 1565-1571
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Tidskriftsartikel (refereegranskat)abstract
- In order to reveal structural trends with increasing pressure in d transition metals, we performed full potential linear muffin-tin orbital calculations for Fe, Ru, and Os in the hexagonal close packed structure. The calculations cover a wide volume range and demonstrate that all these hexagonal close-packed metals have non-ideal c/a at low pressures which, however, increases with pressure and asymptotically approaches the ideal value at very high compressions. These results are in accordance with most recent experiment for Ru and Os. The experimental data for iron is not conclusive, but it is believed that the c/a ratio decreases weakly with increasing pressure at moderate compression. Since, the experimental and calculated equations of state for iron are in increasingly good agreement with increasing pressure, it is possible that either the negative c/a trend is valid only for a restricted pressure range, or related to the experimental difficulties (e.g. non-hydrostaticity).
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| 6. |
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| 7. |
- Dubrovinsky, L. S., et al.
(författare)
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Materials science - The hardest known oxide
- 2001
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Ingår i: Nature. - : Springer Science and Business Media LLC. - 0028-0836 .- 1476-4687. ; 410:6829, s. 653-654
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Tidskriftsartikel (refereegranskat)
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| 8. |
- 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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| 9. |
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| 10. |
- 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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