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Ponniah Vajeeston

Other affiliations: Anna University
Bio: Ponniah Vajeeston is an academic researcher from University of Oslo. The author has contributed to research in topics: Density functional theory & Crystal structure. The author has an hindex of 30, co-authored 122 publications receiving 3232 citations. Previous affiliations of Ponniah Vajeeston include Anna University.


Papers
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TL;DR: In this article, the electronic structure and ground state properties of transition metal diborides have been calculated using the self consistent tight-binding linear muffin-tin orbital method.
Abstract: The electronic structure and ground state properties of ${\mathrm{AlB}}_{2}$ type transition metal diborides ${\mathrm{TMB}}_{2}$ (TM=Sc, Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Hf, Ta) have been calculated using the self consistent tight-binding linear muffin-tin orbital method. The equilibrium volume, bulk moduli ${(B}_{0}),$ pressure derivative of bulk moduli ${(B}_{0}^{\ensuremath{'}}),$ cohesive energy ${(E}_{\mathrm{coh}}),$ heat of formation $(\ensuremath{\Delta}H),$ and electronic specific heat coefficient $(\ensuremath{\gamma})$ are calculated for these systems and compared with the available experimental and other theoretical results. The bonding nature of these diborides is analyzed via the density of states (DOS) histogram as well as the charge density plots, and the chemical stability is analyzed using the band filling principle. The variation in the calculated cohesive properties of these materials is correlated with the band filling effect. The existence of a pseudogap in the total density of states is found to be a common feature for all these compounds. The reason for the creation of the pseudogap is found to be due to the strong covalent interaction between boron p states. We have made spin polarized calculations for ${\mathrm{CrB}}_{2},$ ${\mathrm{MnB}}_{2},$ and ${\mathrm{FeB}}_{2}$ and found that finite magnetic moments exist for ${\mathrm{MnB}}_{2}$ and ${\mathrm{CrB}}_{2}$ whereas ${\mathrm{FeB}}_{2}$ is nonmagnetic.

439 citations

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TL;DR: In this paper, the authors compared the carrier effective masses for all three phases of Ia3 and R3 with available experimental and theoretical values and found that these phases have dominant ionic bonding with noticeable covalent interaction.
Abstract: ¯ are indirect band gap semiconductors, while the other phase of space group Ia3 is having direct band gap. The calculated carrier effective masses for all these three phases are compared with available experimental and theoretical values. From charge-density and electron localization function analysis, it is found that these phases have dominant ionic bonding with noticeable covalent interaction between indium and oxygen. The magnitudes of the absorption and reflection coefficients for In2O3 with space groups Ia3 and R3 are small in the energy range 0 – 5 eV, indicating that these phases can be regarded and classified as transparent.

198 citations

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TL;DR: The stability of MgH2 has been studied up to 20 GPa using density-functional total energy calculations as mentioned in this paper, and the calculated structural data for alpha and gamma-MgH 2 are in very good agreement with experimental values.
Abstract: The stability of MgH2 has been studied up to 20 GPa using density-functional total-energy calculations. At ambient pressure alpha-MgH2 takes a TiO2-rutile-type structure. alpha-MgH2 is predicted to transform into gamma-MgH2 at 0.39 GPa. The calculated structural data for alpha- and gamma-MgH2 are in very good agreement with experimental values. At equilibrium the energy difference between these modifications is very small, and as a result both phases coexist in a certain volume and pressure field. Above 3.84 GPa gamma-MgH2 transforms into beta-MgH2, consistent with experimental findings. Two further transformations have been identified at still higher pressure: (i) beta- to delta-MgH2 at 6.73 GPa and (ii) delta- to epsilon-MgH2 at 10.26 GPa.

182 citations

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TL;DR: In this paper, the structural stability of high-pressure synchrotron x-ray diffraction technique has been studied up to $16.3em{GPa} up to 0.
Abstract: The structural stability of ${\mathrm{MgH}}_{2}$ has been studied up to $16\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ using a high-pressure synchrotron x-ray diffraction technique. Several pressure-induced phase transitions have been identified in this pressure range. Owing to the close structural similarity between the $\ensuremath{\alpha}$ and $\ensuremath{\gamma}$ modifications the high-pressure $\ensuremath{\gamma}$ form can be stabilized as a metastable phase after pressure release. The experimentally observed structural transition sequence and the volume changes at the transition points as well as bulk modulii are found to be in good agreement with theoretically calculated data. The bonding nature of ${\mathrm{MgH}}_{2}$ is analyzed with the help of charge-density, charge-transfer, electron-localization-function, and Mulliken-population analyses which clearly show that all polymorphs of ${\mathrm{MgH}}_{2}$ are to be classified as ionic materials with Mg and H in nearly 2+ and $1\ensuremath{-}$ states, respectively.

152 citations

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TL;DR: In this article, a doubly-degenerate quasi-two dimensional key-energy band in the vicinity of EF along -A direction of BZ has been identified, which plays an important role in deciding the superconducting behavior of this material.
Abstract: Our recent electronic structure studies on series of transition metal diborides indicated that the electron phonon coupling constant is much smaller in these materials than in superconducting intermetallics. However experimental studies recently show an exceptionally large superconducting transition temperature of 40 K in MgB2. In order to understand the unexpected superconducting behavior of this compound we have made electronic structure calculations for MgB2 and closely related systems. Our calculated Debye temperature from the elastic properties indicate that the average phonon frequency is very large in MgB2 compared with other superconducting intermetallics and the exceptionally high Tc in this material can be explained through BCS mechanism only if phonon softening occurs or the phonon modes are highly anisotropic. We identied a doubly-degenerate quasi-two dimensional key-energy band in the vicinity ofEF along -A direction of BZ (having equal amount of B px and py character) which play an important role in deciding the superconducting behavior of this material. Based on this result, we have searched for similar kinds of electronic feature in a series of isoelectronic compounds such as BeB2, CaB2 ,S rB 2 ,L iBC and MgB 2C2 and found that MgB2C2 is one potential material from the superconductivity point of view. We have also investigated closely related compound MgB4 and found that its EF is lying in a pseudogap with a negligibly small density of states at EF which is not favorable for superconductivity. There are contradictory experimental results regarding the anisotropy in the elastic properties of MgB2 ranging from isotropic, moderately anisotropic to highly anisotropic. In order to settle this issue we have calculated the single crystal elastic constants for MgB2 by the accurate full-potential method and derived the directional dependent linear compressibility, Young’s modulus, shear modulus and relevant elastic properties from these results. We have observed large anisotropy in the elastic properties consistent with recent high-pressure measurements. Our calculated polarized optical dielectric tensor shows highly anisotropic behavior even though it possesses isotropic transport property. MgB2 possesses a mixed bonding character and this has been veried from density of states, charge density and

143 citations


Cited by
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[...]

08 Dec 2001-BMJ
TL;DR: There is, I think, something ethereal about i —the square root of minus one, which seems an odd beast at that time—an intruder hovering on the edge of reality.
Abstract: There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality. Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

33,785 citations

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TL;DR: Current research on materials is summarized and discussed and future directions for SIBs are proposed to provide important insights into scientific and practical issues in the development of S IBs.
Abstract: Energy production and storage technologies have attracted a great deal of attention for day-to-day applications. In recent decades, advances in lithium-ion battery (LIB) technology have improved living conditions around the globe. LIBs are used in most mobile electronic devices as well as in zero-emission electronic vehicles. However, there are increasing concerns regarding load leveling of renewable energy sources and the smart grid as well as the sustainability of lithium sources due to their limited availability and consequent expected price increase. Therefore, whether LIBs alone can satisfy the rising demand for small- and/or mid-to-large-format energy storage applications remains unclear. To mitigate these issues, recent research has focused on alternative energy storage systems. Sodium-ion batteries (SIBs) are considered as the best candidate power sources because sodium is widely available and exhibits similar chemistry to that of LIBs; therefore, SIBs are promising next-generation alternatives. Recently, sodiated layer transition metal oxides, phosphates and organic compounds have been introduced as cathode materials for SIBs. Simultaneously, recent developments have been facilitated by the use of select carbonaceous materials, transition metal oxides (or sulfides), and intermetallic and organic compounds as anodes for SIBs. Apart from electrode materials, suitable electrolytes, additives, and binders are equally important for the development of practical SIBs. Despite developments in electrode materials and other components, there remain several challenges, including cell design and electrode balancing, in the application of sodium ion cells. In this article, we summarize and discuss current research on materials and propose future directions for SIBs. This will provide important insights into scientific and practical issues in the development of SIBs.

3,009 citations

Journal ArticleDOI
TL;DR: This poster presents a probabilistic simulation of the response of the immune system to EMT and shows clear patterns of decline in the number of immune checkpoints during EMT treatment.
Abstract: Note: Times Cited: 875 Reference EPFL-ARTICLE-206025doi:10.1021/cr0501846View record in Web of Science URL: ://WOS:000249839900009 Record created on 2015-03-03, modified on 2017-05-12

1,821 citations

Journal Article
TL;DR: In this paper, the authors presented a method to detect the presence of a tumor in the human brain using EPFL-206025 data set, which was created on 2015-03-03, modified on 2017-05-12
Abstract: Note: Times Cited: 875 Reference EPFL-ARTICLE-206025doi:10.1021/cr0501846View record in Web of Science URL: ://WOS:000249839900009 Record created on 2015-03-03, modified on 2017-05-12

1,704 citations