Mikhail Eremets

Bio: Mikhail Eremets is an academic researcher from Max Planck Society. The author has contributed to research in topics: Superconductivity & Diamond anvil cell. The author has an hindex of 41, co-authored 113 publications receiving 14025 citations. Previous affiliations of Mikhail Eremets include Carnegie Institution for Science & Nagoya University.

Ammonia as a case study for the spontaneous ionization of a simple hydrogen-bonded compound

Abstract: Ionization of highly compressed ammonia has previously been predicted by computation. Here, the authors provide experimental evidence for this autoionization process at high pressures, showing the transformation of molecular ammonia into ammonium amide.

Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system

Abstract: A superconductor is a material that can conduct electricity without resistance below a superconducting transition temperature, Tc. The highest Tc that has been achieved to date is in the copper oxide system: 133 kelvin at ambient pressure and 164 kelvin at high pressures. As the nature of superconductivity in these materials is still not fully understood (they are not conventional superconductors), the prospects for achieving still higher transition temperatures by this route are not clear. In contrast, the Bardeen-Cooper-Schrieffer theory of conventional superconductivity gives a guide for achieving high Tc with no theoretical upper bound--all that is needed is a favourable combination of high-frequency phonons, strong electron-phonon coupling, and a high density of states. These conditions can in principle be fulfilled for metallic hydrogen and covalent compounds dominated by hydrogen, as hydrogen atoms provide the necessary high-frequency phonon modes as well as the strong electron-phonon coupling. Numerous calculations support this idea and have predicted transition temperatures in the range 50-235 kelvin for many hydrides, but only a moderate Tc of 17 kelvin has been observed experimentally. Here we investigate sulfur hydride, where a Tc of 80 kelvin has been predicted. We find that this system transforms to a metal at a pressure of approximately 90 gigapascals. On cooling, we see signatures of superconductivity: a sharp drop of the resistivity to zero and a decrease of the transition temperature with magnetic field, with magnetic susceptibility measurements confirming a Tc of 203 kelvin. Moreover, a pronounced isotope shift of Tc in sulfur deuteride is suggestive of an electron-phonon mechanism of superconductivity that is consistent with the Bardeen-Cooper-Schrieffer scenario. We argue that the phase responsible for high-Tc superconductivity in this system is likely to be H3S, formed from H2S by decomposition under pressure. These findings raise hope for the prospects for achieving room-temperature superconductivity in other hydrogen-based materials.

Electronic and magnetic phase diagram of β-Fe1.01Se with superconductivity at 36.7 K under pressure

Abstract: Superconductivity was recently observed in the binary iron-based compound, FeSe. It is now shown that under pressure, the transition temperature can rise above 36 K. In addition, no static magnetic ordering is observed for this system, contrary to FeAs superconductors. The discovery of new high-temperature superconductors1 based on FeAs has led to a new ‘gold rush’ in high-TC superconductivity. All of the new superconductors share the same common structural motif of FeAs layers and reach TC values up to 55 K (ref. 2). Recently, superconductivity has been reported in FeSe (ref. 3), which has the same iron pnictide layer structure, but without separating layers. Here, we report the magnetic and electronic phase diagram of β-Fe1.01Se as a function of temperature and pressure. The superconducting transition temperature increases from 8.5 to 36.7 K under an applied pressure of 8.9 GPa. It then decreases at higher pressures. A marked change in volume is observed at the same time as TC rises, owing to a collapse of the separation between the Fe2Se2 layers. No static magnetic ordering is observed for the whole p–T phase diagram. We also report that at higher pressures (starting around 7 GPa and completed at 38 GPa), Fe1.01Se transforms to a hexagonal NiAs-type structure and exhibits non-magnetic behaviour.

Superconductivity at 250 K in lanthanum hydride under high pressures

Abstract: With the discovery1 of superconductivity at 203 kelvin in H3S, attention returned to conventional superconductors with properties that can be described by the Bardeen-Cooper-Schrieffer and the Migdal-Eliashberg theories. Although these theories predict the possibility of room-temperature superconductivity in metals that have certain favourable properties-such as lattice vibrations at high frequencies-they are not sufficient to guide the design or predict the properties of new superconducting materials. First-principles calculations based on density functional theory have enabled such predictions, and have suggested a new family of superconducting hydrides that possess a clathrate-like structure in which the host atom (calcium, yttrium, lanthanum) is at the centre of a cage formed by hydrogen atoms2-4. For LaH10 and YH10, the onset of superconductivity is predicted to occur at critical temperatures between 240 and 320 kelvin at megabar pressures3-6. Here we report superconductivity with a critical temperature of around 250 kelvin within the [Formula: see text] structure of LaH10 at a pressure of about 170 gigapascals. This is, to our knowledge, the highest critical temperature that has been confirmed so far in a superconducting material. Superconductivity was evidenced by the observation of zero resistance, an isotope effect, and a decrease in critical temperature under an external magnetic field, which suggested an upper critical magnetic field of about 136 tesla at zero temperature. The increase of around 50 kelvin compared with the previous highest critical temperature1 is an encouraging step towards the goal of achieving room-temperature superconductivity in the near future.

Superconductivity at 36 K in beta-Fe1.01Se with the compression of the interlayer separation under pressure

Abstract: In this letter, we report that the superconductivity transition temperature in beta-Fe1.01Se increases from 8.5 to 36.7 K under applied pressure of 8.9 GPa. It then decreases at higher pressure. A dramatic change in volume is observed at the same time Tc rises, due to a collapse of the separation between the Fe2Se2 layers. A clear transition to a linear resistivity normal state is seen on cooling at all pressures. No static magnetic ordering is observed for the whole p-T phase diagram. We also report that at higher pressure (starting around 7 GPa and completed at 38 GPa), Fe1.01Se transforms to a hexagonal NiAs-type structure and displays non-magnetic, insulating behavior. The inclusion of electron correlation in band structure caculations is necessary to describe this behavior, signifying that such correlations are important in this chemical system. Our results strongly support unconventional superconductivity in beta-Fe1.01Se.

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Ammonia as a case study for the spontaneous ionization of a simple hydrogen-bonded compound

Abstract: Ionization of highly compressed ammonia has previously been predicted by computation. Here, the authors provide experimental evidence for this autoionization process at high pressures, showing the transformation of molecular ammonia into ammonium amide.

Electronic Structure: Basic Theory and Practical Methods

Abstract: Preface Acknowledgements Notation Part I. Overview and Background Topics: 1. Introduction 2. Overview 3. Theoretical background 4. Periodic solids and electron bands 5. Uniform electron gas and simple metals Part II. Density Functional Theory: 6. Density functional theory: foundations 7. The Kohn-Sham ansatz 8. Functionals for exchange and correlation 9. Solving the Kohn-Sham equations Part III. Important Preliminaries on Atoms: 10. Electronic structure of atoms 11. Pseudopotentials Part IV. Determination of Electronic Structure, The Three Basic Methods: 12. Plane waves and grids: basics 13. Plane waves and grids: full calculations 14. Localized orbitals: tight binding 15. Localized orbitals: full calculations 16. Augmented functions: APW, KKR, MTO 17. Augmented functions: linear methods Part V. Predicting Properties of Matter from Electronic Structure - Recent Developments: 18. Quantum molecular dynamics (QMD) 19. Response functions: photons, magnons ... 20. Excitation spectra and optical properties 21. Wannier functions 22. Polarization, localization and Berry's phases 23. Locality and linear scaling O (N) methods 24. Where to find more Appendixes References Index.

On the theory of superconductivity

Abstract: IN two previous notes1, Prof. Max Born and I have shown that one can obtain a theory of superconductivity by taking account of the fact that the interaction of the electrons with the ionic lattice is appreciable only near the boundaries of Brillouin zones, and particularly strong near the corners of these. This leads to the criterion that the metal should be superconductive if a set of corners of a Brillouin zone is lying very near the Fermi surface, considered as a sphere, which limits the region in the momentum space completely filled with electrons.