Physical review. B, Condensed matter, Jan 15, 1987
... N. I. Kulikov,* M. Alouani, and MA Khan Laboratoire de Magnetisme et de Structure Electroniqu... more ... N. I. Kulikov,* M. Alouani, and MA Khan Laboratoire de Magnetisme et de Structure Electronique des Solides,Universite Louis Pasteur, 4, rue Blaise Pascal 67070 Strasbourg Cedex, France ... Page 2. 930 KULIKOV, ALOUANI, KHAN, AND MAGNITSKAYA 36 ...
The authors have measured the optical reflectivity (0.5-4 eV) of metallic Si in the primitive hex... more The authors have measured the optical reflectivity (0.5-4 eV) of metallic Si in the primitive hexagonal (PH) phase at pressures of 16 to 35 GPa. The dominant optical absorption near 2.5 eV is explained in terms of interband excitations between parallel bands, which are characteristic for polyvalent nearly-free-electron metals. The interband absorption has been calculated from an ab initio band structure of PH-Si and is found to be in good agreement with the experimental results. Optical reflection spectra for metallic Ge in the beta -tin-type phase are also reported.
Local-density-approximation calculations are used to show that the metal-metal distance along the... more Local-density-approximation calculations are used to show that the metal-metal distance along the chains controls the charge-density wave (CDW) in halogen-bridged transition-metal linear-chain compounds. The strength of the CDW can be understood in terms of a two-band Su-Schrieffer-Heeger model if a hard-core ion-ion repulsion potential is also added. We predict a second-order phase transition from an insulating to a semimetallic ground
ABSTRACT The electronic structure of α, γ, and β phases of MgH2 is studied using the state of the... more ABSTRACT The electronic structure of α, γ, and β phases of MgH2 is studied using the state of the art all-electron projector-augmented-wave GW approximation. Both the ground-state and the high-pressure transformations are considered in this investigation. We have found an indirect (direct) band gap of 5.58 eV (6.52 eV) for α-MgH2 in good agreement with the experimental findings. For the γ and β phases, we have found indirect (direct) band-gap values of 5.24 eV (5.33 eV) and 3.90 eV (4.72 eV), respectively. The optical properties are investigated by means of the complex dielectric function, which is calculated within the framework of a full-potential linearized augmented plane-wave method and corrected by the scissor operation. All phases are found to be color neutral insulators.
All-electron local-density-approximation electronic-structure calculations show how the ligand st... more All-electron local-density-approximation electronic-structure calculations show how the ligand structure of a neutral halogen-bridged transition-metal linear-chain compound, Pt 2 Br 6 (NH 3 ) 4 , modifies the electronic structure to reduce it to an effective one-dimensional system. ...
Physical review. B, Condensed matter, Jan 15, 1987
... N. I. Kulikov,* M. Alouani, and MA Khan Laboratoire de Magnetisme et de Structure Electroniqu... more ... N. I. Kulikov,* M. Alouani, and MA Khan Laboratoire de Magnetisme et de Structure Electronique des Solides,Universite Louis Pasteur, 4, rue Blaise Pascal 67070 Strasbourg Cedex, France ... Page 2. 930 KULIKOV, ALOUANI, KHAN, AND MAGNITSKAYA 36 ...
The authors have measured the optical reflectivity (0.5-4 eV) of metallic Si in the primitive hex... more The authors have measured the optical reflectivity (0.5-4 eV) of metallic Si in the primitive hexagonal (PH) phase at pressures of 16 to 35 GPa. The dominant optical absorption near 2.5 eV is explained in terms of interband excitations between parallel bands, which are characteristic for polyvalent nearly-free-electron metals. The interband absorption has been calculated from an ab initio band structure of PH-Si and is found to be in good agreement with the experimental results. Optical reflection spectra for metallic Ge in the beta -tin-type phase are also reported.
Local-density-approximation calculations are used to show that the metal-metal distance along the... more Local-density-approximation calculations are used to show that the metal-metal distance along the chains controls the charge-density wave (CDW) in halogen-bridged transition-metal linear-chain compounds. The strength of the CDW can be understood in terms of a two-band Su-Schrieffer-Heeger model if a hard-core ion-ion repulsion potential is also added. We predict a second-order phase transition from an insulating to a semimetallic ground
ABSTRACT The electronic structure of α, γ, and β phases of MgH2 is studied using the state of the... more ABSTRACT The electronic structure of α, γ, and β phases of MgH2 is studied using the state of the art all-electron projector-augmented-wave GW approximation. Both the ground-state and the high-pressure transformations are considered in this investigation. We have found an indirect (direct) band gap of 5.58 eV (6.52 eV) for α-MgH2 in good agreement with the experimental findings. For the γ and β phases, we have found indirect (direct) band-gap values of 5.24 eV (5.33 eV) and 3.90 eV (4.72 eV), respectively. The optical properties are investigated by means of the complex dielectric function, which is calculated within the framework of a full-potential linearized augmented plane-wave method and corrected by the scissor operation. All phases are found to be color neutral insulators.
All-electron local-density-approximation electronic-structure calculations show how the ligand st... more All-electron local-density-approximation electronic-structure calculations show how the ligand structure of a neutral halogen-bridged transition-metal linear-chain compound, Pt 2 Br 6 (NH 3 ) 4 , modifies the electronic structure to reduce it to an effective one-dimensional system. ...
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