# Resources

## Publications

• ### Comparing simulated specific heat of liquid polymers and oligomers to experiments

Author(s): Hongyu Gao, Tobias P. W. Menzel, Martin H. Müser, and Debashish Mukherji The field of atomistic simulations of polymers is in a mature stage, yet accurate predictions of their specific heat are very rare. The main difficulty stems from the quantum-mechanical nature of intramolecular vibrations. They call for either full, tedious quantum-mechanical treatments, or, for proper corrections of classical simulations. Here, the authors adopt...
• ### Modeling the Ga/As binary system across temperatures and compositions from first principles

Author(s): Giulio Imbalzano and Michele Ceriotti Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is very hard to achieve transferable empirical models of intera... [Phys. Rev. Materials 5, 063804] Published Tue Jun 22, 2021
• ### Highly sensitive spin-flop transition in antiferromagnetic van der Waals material $M\mathrm{P}{\mathrm{S}}_{3}$ ($M=\mathrm{Ni}$ and Mn)

Author(s): Rabindra Basnet, Aaron Wegner, Krishna Pandey, Stephen Storment, and Jin Hu Recent developments in two-dimensional (2D) magnetism have motivated the search for van der Waals (vdW) magnetic materials to explore magnetic phenomena in the 2D limit. Metal thiophosphates, $M\mathrm{P}{X}_{3}$, are a class of magnetic vdW materials with antiferromagnetic ordering persisting down ... [Phys. Rev. Materials 5, 064413] Published Tue Jun 22...
• ### Origin of hydrogen passivation in $4H$-SiC

Author(s): Xuefen Cai, Yang Yang, Hui-Xiong Deng, and Su-Huai Wei Carbon vacancy ${\mathrm{V}}_{\mathrm{C}}$ is the dominant detrimental defect in SiC, and hydrogen passivation of ${\mathrm{V}}_{\mathrm{C}}$ is often used to facilitate its application in electronic devices. However, the exact nature of hydrogen passivation of ${\mathrm{V}}_{\mathrm{C}}$ in $4H$-Si... [Phys. Rev. Materials 5, 064604] Published Tue Jun 22, 2021
• ### Tuning superconductivity in Ge:Ga using ${\mathrm{Ga}}^{+}$ implantation energy

Author(s): Kasra Sardashti, Tri D. Nguyen, Wendy L. Sarney, Asher C. Leff, Mehdi Hatefipour, Matthieu C. Dartiailh, Joseph Yuan, William Mayer, and Javad Shabani High-fluence gallium $({\mathrm{Ga}}^{+})$ implantation at medium energies is proven to be an effective tool in forming superconducting (SC) thin films in germanium (Ge). By changing the post-implantation annealing conditions nanocrystalline to single-crystalline Ge matrices have been...
• ### Multiscale modeling of electrical conductivity of R-BAPB polyimide plus carbon nanotubes nanocomposites

Author(s): S. V. Larin, S. V. Lyulin, P. A. Likhomanova, K. Yu. Khromov, A. A. Knizhnik, and B. V. Potapkin The electrical conductivity of the polyimide R-BAPB polymer filled with single-wall carbon nanotubes (CNT) is modeled using a multiscale approach. The modeling starts with molecular dynamics simulations of time-dependent atomic configurations of polymer-filled CNTs junctions. Then the atomic positio... [Phys. Rev. Materials 5, 066002...
• ### Relative stabilities of Si polytypes under biaxial stress: A first-principles study

Author(s): Reo Kita, Masayuki Toyoda, and Susumu Saito We explore the possibility of the production of Si polytypes via the total energies and free energies obtained in the density-functional theory and the density-functional perturbation theory. We first calculate the total energies of three polytypes of the tetrahedrally coordinated $s{p}^{3}$ Si atom... [Phys. Rev. Materials 5, 063402] Published Mon Jun 21, 2021