Laboratory of Computer Materials Science

The Laboratory of Computer Materials Science deals with a wide range of problems in condensed matter physics and computational physics (currently, research is underway on a wide range of layered van der Waals materials). Tasks such as predicting the properties of substances, new materials and structures are solved based only on knowledge of their chemical composition and atomic configuration. Research is underway in the field of optical excitation of materials, which is currently a very promising area of modern science.

In addition, the laboratory staff is constantly improving equipment, developing new methods and conducting research in various fields of physics. 4 multicore clusters are used for calculations in combination with such codes as: CASTEP, Lammps, Quantum Espresso, GPAW, Lobster, BoltzTrap and others. As examples of the results, a study conducted by the head of the laboratory on the amorphization of a phase-alternating alloy with resonant bonds Ge2Sb2Te5 can be cited, where it was shown that extremely minor changes in the structure during resonance destruction lead to a significantly more significant change in optical properties than the subsequent significant relaxation of the structure.

Also, more recently, laboratory staff were able to detect a phase transition to a quasi-one-dimensional phase in layered gallium selenide under pressure. Previously, it was believed that under pressure, the material passes into a cubic non-layered phase. The head of the laboratory is Kolobov Alexander Vladimirovich. In different periods of his work, he interned and worked at the University of Cambridge, the Graduate School of Industrial Physics and Chemistry of Paris, the Catholic University of Leuven, and the University of Montpellier. Since 1994, he has worked at the National Institute of Advanced Industrial Science and Technology in Tsukuba, Japan; for the last 10 years, he has been a chief researcher. In 1991 he received the Kapitza Fellowship Award of the Royal Society of London, in 2002 he was awarded the Stanford Ovshinsky Award for Excellence in amorphous chalcogenides, and in 2012 he received the title of "Honorary Professor" of the Moscow Energy Institute.