Search Results - "Kaviani, Moloud"

Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects by Deák, Peter, Aradi, Bálint, Kaviani, Moloud, Frauenheim, Thomas, Gali, Adam

“…Formation and excitation energies as well charge transition levels are determined for the substitutional nitrogen (N sub(s)), the vacancy (V), and related…”
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Proper Surface Termination for Luminescent Near-Surface NV Centers in Diamond by Kaviani, Moloud, Deák, Peter, Aradi, Bálint, Frauenheim, Thomas, Chou, Jyh-Pin, Gali, Adam

“…By accurate quantum mechanical simulations, we show that typical diamond surfaces possess image states with sub-bandgap energies, and compromise the…”
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Defect creation in amorphous HfO2 facilitated by hole and electron injection by Strand, Jack, Kaviani, Moloud, Shluger, Alexander L.

“…Using Density Functional Theory (DFT) calculations we modeled the mechanisms of formation of oxygen vacancies and interstitial ions in amorphous HfO2 under…”
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Rational design of nanosystems for simultaneous drug delivery and photodynamic therapy by quantum mechanical modeling by Kaviani, Moloud, Di Valentin, Cristiana

“…Drug delivery systems are based on reversible interactions between carriers and drugs. Spacers are often introduced to tailor the type of interaction and to…”
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Unraveling Dynamical and Light Effects on Functionalized Titanium Dioxide Nanoparticles for Bioconjugation by Ronchi, Costanza, Datteo, Martina, Kaviani, Moloud, Selli, Daniele, Di Valentin, Cristiana

“…Functionalizing nanoparticles (NPs) with biological molecules is a promising modern strategy in bionanotechnology to build up smart bioinorganic devices for…”
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Hole trapping in amorphous HfO2 and Al2O3 as a source of positive charging by Strand, Jack, Dicks, Oliver A., Kaviani, Moloud, Shluger, Alexander L.

“…Density Functional Theory (DFT) calculations demonstrate that holes can trap in crystalline and amorphous HfO2 and Al2O3 in both single- and bipolaron states…”
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Top‐Layer Engineering Reshapes Charge Transfer at Polar Oxide Interfaces by De Luca, Gabriele, Spring, Jonathan, Kaviani, Moloud, Jöhr, Simon, Campanini, Marco, Zakharova, Anna, Guillemard, Charles, Herrero‐Martin, Javier, Erni, Rolf, Piamonteze, Cinthia, Rossell, Marta D., Aschauer, Ulrich, Gibert, Marta

“…Charge‐transfer phenomena at heterointerfaces are a promising pathway to engineer functionalities absent in bulk materials but can also lead to degraded…”
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Defect creation in amorphous HfO^sub 2^ facilitated by hole and electron injection by Strand, Jack, Kaviani, Moloud, Shluger, Alexander L

“…Using Density Functional Theory (DFT) calculations we modeled the mechanisms of formation of oxygen vacancies and interstitial ions in amorphous HfO2 under…”
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Top‐Layer Engineering Reshapes Charge Transfer at Polar Oxide Interfaces by de Luca, Gabriele, Spring, Jonathan, Kaviani, Moloud, Jöhr, Simon, Campanini, Marco, Zakharova, Anna, Guillemard, Charles, Herrero-Martin, Javier, Erni, Rolf, Piamonteze, Cinthia, Rossell, Marta, Aschauer, Ulrich, Gibert, Marta

“…Abstract Charge‐transfer phenomena at heterointerfaces are a promising pathway to engineer functionalities absent in bulk materials but can also lead to…”
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Hole trapping in amorphous HfO^sub 2^ and Al^sub 2^O^sub 3^ as a source of positive charging by Strand, Jack, Dicks, Oliver A, Kaviani, Moloud, Shluger, Alexander L

“…Density Functional Theory (DFT) calculations demonstrate that holes can trap in crystalline and amorphous HfO2 and Al2O3 in both single- and bipolaron states…”
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How small nanodiamonds can be? MD study of the stability against graphitization by Kaviani, Moloud, Deák, Peter, Aradi, Bálint, Köhler, Thomas, Frauenheim, Thomas

“…How small nanodiamonds can be is a crucial question for biomedical applications. To answer this question, we present here molecular dynamic simulations of the…”
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Ferrimagnetism induced by thermal vibrations in oxygen-deficient manganite heterostructures by Kaviani, Moloud, Ricca, Chiara, Aschauer, Ulrich

“…Super-exchange most often leads to antiferromagnetim in transition-metal perovskite oxides, yet ferromagnetism or ferrimagnetism would be preferred for many…”
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Surface and interface effects in oxygen deficient SrMnO$_3$ thin films grown on SrTiO$_3 by Kaviani, Moloud, Aschauer, Ulrich

“…Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies…”
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Publisher's Note: Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects [Phys. Rev. B 89 , 075203 (2014)] by Deák, Peter, Aradi, Bálint, Kaviani, Moloud, Frauenheim, Thomas, Gali, Adam

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Disorder-induced electron and hole trapping in amorphous TiO2 by Mora-Fonz, David, Kaviani, Moloud, Shluger, Alexander L

“…Phys. Rev. B 102, 054205 (2020) Thin films of amorphous (a)-TiO2 are ubiquitous as photocatalysts, protective coatings, photoanodes and in memory application,…”
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Calculation ofthe transitions and migration of nitrogen and vacancy related defects,with implications on the formation of NV centers in bulk diamond by Deák, Peter, Aradi, Bálint, Kaviani, Moloud, Frauenheim, Thomas, Gali, Adam

“…Formation and excitation energies as well charge transition levels, are determined forthe substitutional nitrogen (Ns),the vacancy (V) and related point…”
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