MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
Finite Elastic Strain of Cubic Crystals
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High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
Ti-3Al-2.5V undergoes a high-pressure phase transition at 17-19 GPa that rises systematically with Al and V content, while bulk modulus stays constant across Ti-Al-V compositions.
Semi-empirical analytical expressions for energy and EOS of polycrystalline solids are proposed and shown to match DFT results for many compounds up to 300 GPa at accuracy comparable to Birch-Murnaghan.
citing papers explorer
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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
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Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber Zn$_3$P$_2$: Regulating $p$-type Conductivity through Growth and Annealing Conditions
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
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High-Pressure XRD Study of Ti-3Al-2.5V Titanium Alloy: Intermediate Transition Pressure and Composition Trends in Ti-Al-V Alloys
Ti-3Al-2.5V undergoes a high-pressure phase transition at 17-19 GPa that rises systematically with Al and V content, while bulk modulus stays constant across Ti-Al-V compositions.
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General expression for the energy and the equation of state for polycrystalline solids
Semi-empirical analytical expressions for energy and EOS of polycrystalline solids are proposed and shown to match DFT results for many compounds up to 300 GPa at accuracy comparable to Birch-Murnaghan.