The University of Texas at Arlington

Peter Kroll

Peter  Kroll

Associate Professor
Graduate Advisor

Office: 353 CPB, Email:, Phone: 817-272-3814, FAX: 817-272-3808

Research ProfileCourses

Our group works on various challenges in materials chemistry. One field is modeling of amorphous ceramics and glasses, for which we developed a method that provides random structures with well-defined chemical order in multicomponent systems. Our approach to model glasses is then combined with interest in nano-particles in a second field of research. We study the impact of embedding nanoclusters in glass matrices, where the confinement can lead to unusual phenomena that are dominated by interface properties. A third and highly productive research area is high-pressure chemistry. We are interested in new nitride compounds that can be synthesized at extreme temperature-pressure conditions, but also in structural phase transitions, their mechanisms and barriers.

Recent publications in various areas of Computational Solid State Chemistry

Amorphous CeramicsHigh-Pressure Chemistry – Nanochemistry – Miscellaneous

Amorphous Ceramics

"Searching Insight into the Atomistic Structure of SiCO Ceramics",
Peter Kroll, J. Mater. Chem2010, 20, 10528-10534

"First-Principles NMR Structural Analysis of Vitreous Silica",
Thibault Charpentier, Peter Kroll, and Francesco Mauri,
J. Phys. Chem. C 2009, 113, 7917-7927.

"Modelling Polymer Derived Ceramics",
Peter Kroll,
J. Eur. Ceram. Soc. 2005, 25, 163-174.

High-Pressure Chemistry

Compressing the Most Hydrogen-Rich Inorganic Ion,
Georgios Markopoulos, Peter Kroll, and Roald Hoffmann,
J. Am. Chem. Soc. 2010, 132, 748-755.

"Group II Element Nitrides M3N2 under pressure: a comparative Density Functional Study",
S. Rebecca Römer, Thilo Dörfler, Peter Kroll, and Wolfgang Schnick
phys. stat. sol. (b) 2009, 246, 1604-1613.

"High-pressure high-temperature synthesis of Rh2O3-II-type In2O3 polymorph",
Aleksander Gurlo, Dmytro A. Dzivenko, Peter Kroll, and Ralf Riedel,
phys.stat.sol. (RRL) 2008, 2, 269-271.

"First-principles lattice dynamics calculations of the phase boundary between b-Si3N4 and g-Si3N4 at elevated temperatures and pressures",
Atsushi Togo and Peter Kroll,
J. Comp. Chem. 2008, 29, 2255-2259. 

"High-Pressure Synthesis of Crystalline Carbon Nitride Imide, C2N2(NH)"
Elisabeta Horvath-Bordon, Ralf Riedel, Paul F. McMillan, Peter Kroll, Gerhard Miehe, Peter A. van Aken, Andreas Zerr, Peter Hoppe, Olga Shebanova, Ian McLaren, Stefan Lauterbach, Edwin Kroke, and Reinhard Boehler,
Angew. Chemie Int. Ed. 2007, 46, 1476-1480.

"Prediction of novel phases of tantalum(V) nitride (Ta3N5) and tungsten(VI) nitride (WN2) attainable through high pressure/high temperature chemical synthesis",
Peter Kroll, Timon Schroeter, and Martina Peters,
Angew. Chem. Int. Ed. 2005, 44, 4249-4254.


"Electronic structure and interface properties of Ge nano-clusters embedded in amorphous silica",
Jincheng Du and Peter Kroll,
J. Non-Cryst. Solids 2010, 356, 2448-2453.

"Band alignment at a nonplanar Si/SiO2 interface",
Kaori Seino, Friedhelm Bechstedt, Peter Kroll,
Phys. Rev. B 2010, 82, 085320.

"Influence of SiO2 matrix on electronic and optical properties of Si nanocrystals",
Kaori Seino, Friedhelm Bechstedt, and Peter Kroll,
Nanotechnology, 2009, 20, 135702.

"Shell-like structure of valence band orbitals of silicon nanocrystals in silica glass",
Peter Kroll and Hendrik J. Schulte,
phys. stat. sol. (b) 2006, 243, R47-R49.


"Magnetism in strained pseudomorphic ultrathin films of fcc 3d-transition metals (Cr, Mn, Fe, Co and Ni) with lateral lattice parameters of bulk fcc-Cu(001) "
Ranber Singh and Peter Kroll,
J. Magn. Magn. Mater. 2009, 321, 2827-2832.

"First principles study of C3N4 carbon nitride nanotubes"
Jose Gracia and Peter Kroll,
J. Mater. Chem. 2009, 19, 3020-3026.

"Monomeric Copper(I), Silver(I), and Gold(I) Alkyne Complexes and the Coinage Metal Family Group Trends",
H. V. Rasika Dias, Jaime A. Flores, Jiang Wu, and Peter Kroll
J. Am. Chem. Soc. 2009, 131, 11249-11255.

"Gold(I) Chloride Coordinated 3-Hexyne",
Jiang Wu, Peter Kroll, and H. V. Rasika Dias,
Inorg. Chem. 2009, 48, 423-425. (title page)

B.Sc. (physics and mathematics, "Vordiplom") University of Heidelberg, Germany (1989)

M.S. (theoretical particle physics, "Diplom") University of Heidelberg, Germany (1993)

Ph.D. (computational materials science) University of Technology Darmstadt, Germany (1996)    

Postdoctoral Fellow (chemistry), Cornell University (1997-99)

Habilitation (Inorganic Chemistry) RWTH Aachen University, Germany (2005)

Peter Kroll joined the Department of Chemistry and Biochemistry at The University of Texas at Arlington (UTA) in 2007 as an Assistant Professor. He came from RWTH Aachen (Germany) where he was a Heisenberg-Fellow of the German Science Foundation since 2005.

Peter studied Mathematics and Physics at the Ruprecht-Karls University of Heidelberg (Germany) and received his “Vordiplom” (equivalent to a B.Sc.) in both subjects in 1989. After a beautiful summer at the CERN, he completed his Physics-Diploma (Masters) in 1993 with a work in Theoretical Elementary Particle Physics. He moved to the Technical University of Darmstadt (Germany) and switched to the Department of Materials Science to pursue his doctoral thesis. Under supervision of Ralf Riedel (TU Darmstadt) and David Pettifor (Oxford University) he combined experimental and computational methods to investigate silicon nitride and silicon carbonitride ceramics. In 1996 he concluded his Thesis with Distinction.

With a research stipend from the German Science Foundation he went to Cornell University to work under supervision of Roald Hoffmann as a post-doc. By him he was introduced into Chemistry, its many varieties and its beauty. In 1999, Peter moved to RWTH Aachen to set up his own research group and pursue a Habilitation. He received his “venia legendi” in Inorganic Chemistry in 2005.

Peter’s work focuses on Computational Chemistry of Solid-State Materials. His major fields of research are ceramics and glasses on one side, and high-pressure chemistry on the other side. He currently investigates ultra-high temperature materials for hypersonic flight, new anode materials for Li-batteries, and has keen interest in phase diagrams of nitride compounds and in mechanisms of phase transformations. His work is supported by the NSF and by the NASA.

Heisenberg-Fellow of the German Science Foundation, 2005-2007

Department of Chemistry and Biochemistry

The University of Texas at Arlington · Arlington, Texas 76019-0065 USA

Phone: 817-272-3171 | Fax: 817-272-3808

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