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Designing and Tuning the Properties of Materials by Quantum Mechanical Calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
2006 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In many materials, changes in chemical composition, pressure or temperature can induce metal to insulator transitions. It is recently observed in yttrium hydride, for example, changes from a shiny mirror (YH2) to a transparent window (YH3), which has important technological application in optical devices. We have tuned the above transition by choosing pressure instead of composition. Our predicted finding is confirmed by recent experiments and opens a new way to design optical switches.

The unique role that gold plays in society is to a large extent related to the fact that it is the most noble of all metals.We have studied the noble nature of gold by choosing pressure as tool. Our prediction shows that gold transforms from a face centered cubic to an hexagonal closed packed phase above 200 GPa whereas platinum, another noble metal, does not show any phase transition up to 500 GPa. This prediction has also been confirmed by experiments suggesting that platinum is more noble than gold.

The growing concern about climate change and fossil fuel availability, the direct conversion of solar irradiation into electricity appears to be an ideal alternative to conventional energy sources. Power generation by solar cells is a direct method of solar energy conversion. We report a new cubic phase of TiO2 which can be stabilized at ambient conditions. This phase has an absorption three or four orders of magnitude larger than the conventional state-of-the-art solar cell based on anatase TiO2. Therefore, we are introducing a well established material with a new structure for future generation solar cells. The same effect is also observed in cubic SnO2.

Electronic and optical properties of other materials such as BexZn1-xTe, RuO2 and IrO2 are also studied in present thesis. In particular, for BexZn1-xTe, we have used composition as a tool to tune the optical properties.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis , 2006. , p. 51
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 192
Keywords [en]
Physics, Density Functional Theory, Electronic Structure, Phase Transitions, High Pressure, Optical Properties, Dielectric Functions, Semiconductors, Metals
Keywords [sv]
Fysik
Identifiers
URN: urn:nbn:se:uu:diva-6923ISBN: 91-554-6584-6 (print)OAI: oai:DiVA.org:uu-6923DiVA, id: diva2:168487
Public defence
2006-05-26, Häggsalen, Ångström Laboratory, Uppsala, 13:15
Opponent
Supervisors
Available from: 2006-05-08 Created: 2006-05-08 Last updated: 2013-08-01Bibliographically approved
List of papers
1. On the phase stability and metallic behavior of YH3 under pressure
Open this publication in new window or tab >>On the phase stability and metallic behavior of YH3 under pressure
In: Phys. Rev. Lett.Article in journal (Refereed) Submitted
Identifiers
urn:nbn:se:uu:diva-94576 (URN)
Available from: 2006-05-08 Created: 2006-05-08Bibliographically approved
2. Tuning the structural, electronic, and optical properties of BexZn1-xTe alloys
Open this publication in new window or tab >>Tuning the structural, electronic, and optical properties of BexZn1-xTe alloys
2006 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 89, no 6, p. 061913-Article in journal (Refereed) Published
Abstract [en]

A series of first principles calculations have been carried out to investigate structural, electronic, and optical properties of BexZn1-xTe alloys for five beryllium compositions. Our results show that the lattice constant scales linearly with beryllium composition and there is a direct-to-indirect band gap crossover nearly at the composition of 20%. It is also found that no bowing effect in the absorption edge is observed unlike other II-VI semiconductor alloys. Our results are in good qualitative agreements with experimental observations.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-94577 (URN)10.1063/1.2219341 (DOI)000239690800044 ()
Available from: 2006-05-08 Created: 2006-05-08 Last updated: 2017-12-14Bibliographically approved
3. Theoretical investigation of structural and optoelectronic properties of SnO2 polymorphs
Open this publication in new window or tab >>Theoretical investigation of structural and optoelectronic properties of SnO2 polymorphs
Manuscript (Other academic)
Identifiers
urn:nbn:se:uu:diva-94578 (URN)
Available from: 2006-05-08 Created: 2006-05-08 Last updated: 2010-01-13Bibliographically approved
4. Relativistic Effects Driven Structural Phase Transition in Gold at High Pressure
Open this publication in new window or tab >>Relativistic Effects Driven Structural Phase Transition in Gold at High Pressure
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(English)In: NatureArticle in journal (Refereed) Submitted
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-94579 (URN)
Available from: 2006-05-08 Created: 2006-05-08 Last updated: 2012-04-02Bibliographically approved
5. Dynamical Stability of TiO2 Polymorphs Under Pressure
Open this publication in new window or tab >>Dynamical Stability of TiO2 Polymorphs Under Pressure
Manuscript (Other academic)
Identifiers
urn:nbn:se:uu:diva-94580 (URN)
Available from: 2006-05-08 Created: 2006-05-08 Last updated: 2010-01-13Bibliographically approved
6. Theoretical investigation of the mechanical stability of TiO2 polymorphs under pressure
Open this publication in new window or tab >>Theoretical investigation of the mechanical stability of TiO2 polymorphs under pressure
Show others...
Manuscript (Other academic)
Identifiers
urn:nbn:se:uu:diva-94581 (URN)
Available from: 2006-05-08 Created: 2006-05-08 Last updated: 2010-01-13Bibliographically approved
7. Electronic and optical properties of RuO2 and IrO2
Open this publication in new window or tab >>Electronic and optical properties of RuO2 and IrO2
2006 In: Phys. Rev. B, Vol. 73, no 165102Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-94582 (URN)
Available from: 2006-05-08 Created: 2006-05-08Bibliographically approved
8. High-pressure synthesis and physical properties of an orthorhombic phase of chromium dioxide
Open this publication in new window or tab >>High-pressure synthesis and physical properties of an orthorhombic phase of chromium dioxide
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2006 In: J. Appl. Phys., Vol. 5, no 99Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-94583 (URN)
Available from: 2006-05-08 Created: 2006-05-08Bibliographically approved
9. Pressure-induced phase transition in Mg0.8Fe0.2O ferropericlase
Open this publication in new window or tab >>Pressure-induced phase transition in Mg0.8Fe0.2O ferropericlase
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2006 In: Phys. Chem. Miner., Vol. 33, no 35Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-94584 (URN)
Available from: 2006-05-08 Created: 2006-05-08Bibliographically approved
10. Electronic and optical properties of wurztzie and zinc-blende TlN and AlN
Open this publication in new window or tab >>Electronic and optical properties of wurztzie and zinc-blende TlN and AlN
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2005 In: J. Cryst. Growth, Vol. 281, no 151Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-94585 (URN)
Available from: 2006-05-08 Created: 2006-05-08Bibliographically approved
11. Cubic TiO2 as a potential light absorber in solar-energy conversion
Open this publication in new window or tab >>Cubic TiO2 as a potential light absorber in solar-energy conversion
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2004 In: Phys. Rev. B, Vol. 70, no 115101Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-94586 (URN)
Available from: 2006-05-08 Created: 2006-05-08Bibliographically approved
12. High-pressure and high-temperature synthesis of the cubic TiO2 polymorph
Open this publication in new window or tab >>High-pressure and high-temperature synthesis of the cubic TiO2 polymorph
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2004 In: Phys. Rev. B, Vol. 70, no 212101Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-94587 (URN)
Available from: 2006-05-08 Created: 2006-05-08Bibliographically approved
13. Optical Properties of Oxide Compounds PbO, SnO2 and TiO2
Open this publication in new window or tab >>Optical Properties of Oxide Compounds PbO, SnO2 and TiO2
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2004 In: Physica Scripta T, Vol. 109, no 180Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-94588 (URN)
Available from: 2006-05-08 Created: 2006-05-08Bibliographically approved
14. Electronic and Optical properties of γ-Al2O3 from ab initio theory
Open this publication in new window or tab >>Electronic and Optical properties of γ-Al2O3 from ab initio theory
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2004 In: J. Phys.: Condens. Matter, Vol. 16, no 2891Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-94589 (URN)
Available from: 2006-05-08 Created: 2006-05-08Bibliographically approved
15. Optical Properties of SiGe Alloys
Open this publication in new window or tab >>Optical Properties of SiGe Alloys
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2003 In: J. Appl. Phys., Vol. 93, no 3832Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-94590 (URN)
Available from: 2006-05-08 Created: 2006-05-08Bibliographically approved
16. Electronic and optical properties of lead iodide
Open this publication in new window or tab >>Electronic and optical properties of lead iodide
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2002 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 92, p. 7219-Article in journal (Refereed) Published
Abstract [en]

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.

National Category
Engineering and Technology
Identifiers
urn:nbn:se:uu:diva-92018 (URN)10.1063/1.1523145 (DOI)
Available from: 2004-09-01 Created: 2004-09-01 Last updated: 2017-12-14Bibliographically approved

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