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The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature. The reliability of the approach is demonstrated by calculations of the Mode Gruneisen parameters for Si. We show that the extension of TDEP to higher order allows for an efficient calculation of the phonon life time, in Si as well as in $epsilon$-FeSi, a system that exhibits anomalous softening with temperature.
Using the density functional theory (DFT) formulated within the framework of the plane-wave basis projector augmented wave (PAW) method, the temperature-dependent elastic properties of MgRE (RE=Y, Dy, Pr, Sc, Tb) intermetallics with B2-type structure
The identification of general principles for stabilizing magnetic skyrmion phases in bulk materials over wide ranges of temperatures is a prerequisite to the development of skyrmion-based spintronic devices. Lacunar spinels with the formula GaM4X8 wi
Using first-principles calculations based on density functional theory (DFT), we investigate the exchange interaction between a magnetic tip and a magnetic sample which is detected in magnetic exchange force microscopy (MExFM) and also occurs in spin
The Hugoniot curves for shock-compressed molybdenum with initial porosities of 1.0, 1.26, 1.83, and 2.31 are theoretically investigated. The method of calculations combines the first-principles treatment for zero- and finite-temperature electronic co
Two dimensionless fundamental physical constants, the fine structure constant $alpha$ and the proton-to-electron mass ratio $frac{m_p}{m_e}$ are attributed a particular importance from the point of view of nuclear synthesis, formation of heavy elemen