Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12

The electronic, magnetic, and mechanical properties of CaCu3V4O12 are investigated by use of the density functional theory method. The calculated results indicate that CaCu3V4O12 is a half-metallic and ferrimagnetic compound. The magnetic coupling for Cu-V is antiferromagnetic, while those for Cu-Cu and V-V are ferromagnetic. The obtained elastic constants suggest that the compound is mechanically stable. The calculated oxidation states and density of states reveal the existence of a mixed valence for Cu and V. This supports the experimental observation of the mixed valence in Ca2+Cu2+Cu2+(V25+V24+)O-12.

Structural stability and magnetic coupling in CaCu3Co4O12 from first principles

The structural, electronic and magnetic properties of CaCu3Co4O12 were studied by use of the full-potential linearized augmented plane wave method. The calculated results indicate that CaCu3Co4O12 is stable both thermodynamically and mechanically. Both GGA (generalized gradient approximation) and GGA + U methods predict that CaCu3Co4O12 is metallic. The ferromagnetic configuration is only slightly more stable in energy compared with the non-magnetic configuration (3.7 meV), suggesting that they are competitive for being the ground state. Co is in the low spin state (S = 1/2).

Ferrimagnetic and half-metallic CaCu3Fe4O12: Prediction from first principles investigation

The structural stability and physical properties of CaCu3Fe4O12 were studied by the use of the full-potential linearized augmented plane wave method. The authors' calculated result indicates that the title compound is stable both thermodynamically and mechanically. It is ferrimagnetic and half-metallic. The calculated magnetic structure reveals that the coupling of Cu-Fe is antiferromagnetic, while those of Cu-Cu and Fe-Fe are ferromagnetic.

Magnetic and electronic properties of CaCu3Cr4O12 and CaCu3Cr2Sb2O12 by first-principles density functional calculation

The electronic and magnetic properties of CaCu3Cr4O12 and CaCu3Cr2Sb2O12 are investigated by the use of the full-potential linearized augumented plane wave (FPLAPW) method. The calculated results indicate that CaCu3- Cr4O12 is a ferrimagnetic and half-metallic compound, in good agreement with previous theoretical studies. CaCu3- Cr2Sb2O12 is a ferrimagnetic semiconductor with a small gap of 0.136 eV. In both compounds, because Cr4+ 3d (d(2)) and Cr3+ 3d (d(3)) orbitals are less than half filled, the coupling between Cr-Cu is antiferromagnetic, whereas that between Cu-Cu and Cr-Cr is ferromagnetic. The total net spin moment is 5.0 and 3.0 mu(B) for CaCu3Cr4O12 and CaCu3Cr2Sb2O12, respectively. In CaCu3Cr4O12, the 3d electrons of Cr4+ are delocalized, which strengthens the Cr-Cr ferromagnetic coupling. For CaCu3Cr2Sb2O12, the doping of nonmagnetic ion Sb5+ reduces the Cr-Cr ferromagnetic coupling, and the half-filled Cr3+ t(2g) (t(2g)(3)) makes the chromium 3d electrons localized. In addition, the ordering arrangement of the octahedral chromium and antimony ions also prevents the delocalization of electrons. Hence, CaCu3Cr2Sb2O12 shows insulating behavior, in agreement with the experimental observation.

Investigations on valence-change behaviors of europium ions in Eu-doped aluminate and silicate phosphors

Compounds of Sr3Al2O6: Eu, Sr4Al14O25: Eu, and BaZnSiO4: Eu were synthesized by high-temperature solid state reactions. The doping Eu3+ ions were partially reduced to Eu2+ in Sr4Al14O25: Eu and BaZnSiO4: Eu prepared in an oxidizing atmosphere, N-2 + O-2. However, such an abnormal reduction process could not be performed in Sr3Al2O6: Eu, which was also prepared in an atmosphere of N-2 + O-2. Moreover, even though Sr3Al2O6: Eu was synthesized in a reducing condition CO, only part of the Eu3+ ions was reduced to Eu2+. The existence of trivalent and divalent europium ions was confirmed by photoluminescent spectra. The different valence-change behaviors of europium ions in the hosts were attributed to the difference in host crystal structures. The higher the crystal structure stiffness, the easier the reduction process from Eu3+ to Eu2+.

Valence state change and refractive index change induced by femtosecond laser irradiation in Sm3+ doped fluoroaluminate glass

We report femtosecond laser induced valence state and refractive index change in transparent Sin(3+)-doped fluoroaluminate glass. The effect of annealing on the induced changes was studied and the thermal stability of these changes was discussed. The results show that the femtosecond laser induced valence state change is more stable than the induced refractive index change. The observed phenomenon could be applied to design the thermally erasable or stable storage medium. (c) 2007 Elsevier B.V. All rights reserved.

Study of valence intersubband absorption in tensile strained Si/SiGe quantum wells

The hole subband structures and effective masses of tensile strained Si/Si1-yGey quantum wells are calculated by using the 6x6 k.p method. The results show that when the tensile strain is induced in the quantum well, the light-hole state becomes the ground state, and the light hole effective masses in the growth direction are strongly reduced while the in-plane effective masses are considerable. Quantitative calculation of the valence intersubband transition between two light hole states in a 7nm tensile strained Si/Si0.55Ge0.45 quantum well grown on a relaxed Si0.5Ge0.5 (100) substrates shows a large absorption coefficient of 8400 cm(-1).

Valence band offset of MgO/4H-SiC heterojunction measured by x-ray photoelectron spectroscopy

The valence band offset (VBO) of MgO (111)/4H-SiC heterojunction has been directly measured by x-ray photoelectron spectroscopy. The VBO is determined to be 3.65 +/- 0.23 eV and the conduction band offset is deduced to be 0.92 +/- 0.23 eV, indicating that the heterojunction has a type- I band alignment. The accurate determination of the valence and conduction band offsets is important for the applications of MgO/SiC optoelectronic devices. (C) 2008 American Institute of Physics.

Valence band offset of ZnO/4H-SiC heterojunction measured by x-ray photoelectron spectroscopy

The valence band offset (VBO) of the wurtzite ZnO/4H-SiC heterojunction is directly determined to be 1.61 +/- 0.23 eV by x-ray photoelectron spectroscopy. The conduction band offset is deduced to be 1.50 +/- 0.23 eV from the known VBO value, which indicates a type-II band alignment for this heterojunction. The experimental VBO value is confirmed and in good agreement with the calculated value based on the transitive property of heterojunctions between ZnO, SiC, and GaN. (C) 2008 American Institute of Physics.

Valence band offset of MgO/InN heterojunction measured by x-ray photoelectron spectroscopy

MgO may be a promising gate dielectric and surface passivation film for InN based devices and the valence band offset of MgO/InN heterojunction has been measured by x-ray photoelectron spectroscopy. The valence band offset is determined to be 1.59 +/- 0.23 eV. Given the experimental band gap of 7.83 for the MgO, a type-I heterojunction with a conduction band offset of 5.54 +/- 0.23 eV is found. The accurate determination of the valence and conduction band offsets is important for use of MgO/InN electronic devices. (c) 2008 American Institute of Physics.

Valence band offset of ZnO/GaAs heterojunction measured by x-ray photoelectron spectroscopy

X-ray photoelectron spectroscopy has been used to measure the valence band offset at the ZnO/GaAs heterojunction interface. The valence band offset is determined to be 2.39 +/- 0.23 eV. As a consequence, a type-II heterojunction with a conduction band offset of -0.44 +/- 0.23 eV is found. The directly obtained value is in good agreement with the result of theoretical calculations based on the interface-induced gap states and the chemical electronegativity theory. (c) 2008 American Institute of Physics.

Valence band offset of ZnO/SrTiO3 heterojunction measured by x-ray photoelectron spectroscopy

X-ray photoelectron spectroscopy has been used to measure the valence band offset (VBO) of the ZnO/SrTiO3 heterojunction. It is found that a type-II band alignment forms at the interface. The VBO and conduction band offset (CBO) are determined to be 0.62 +/- 0.23 and 0.79 +/- 0.23 eV, respectively. The directly obtained VBO value is in good agreement with the result of theoretical calculations based on the interface-induced gap states and the chemical electronegativity theory. Furthermore, the CBO value is also consistent with the electrical transport investigations.

Valence band offset of InN/4H-SiC heterojunction measured by x-ray photoelectron spectroscopy

The valence band offset (VBO) of InN/4H-SiC heterojunction has been directly measured by x-ray photoelectron spectroscopy. The VBO is determined to be 0.55 +/- 0.23 eV and the conduction band offset is deduced to be -2.01 +/- 0.23 eV, indicating that the heterojunction has a type-I band alignment. The accurate determination of the valence and conduction band offsets is important for applications of InN/SiC optoelectronic devices.

Determination of the valence band offset of wurtzite InN/ZnO heterojunction by x-ray photoelectron spectroscopy

The valence band offset (VBO) of the wurtzite InN/ZnO heterojunction is directly determined by x-ray photoelectron spectroscopy to be 0.82 +/- 0.23 eV. The conduction band offset is deduced from the known VBO value to be 1.85 -/+ 0.23 eV, which indicates a type-I band alignment for InN/ZnO heterojunction. (C) 2007 American Institute of Physics.

Comparison of valence band x-ray photoelectron spectrum between Al-N-codoped and N-doped ZnO films

The valence band structures of Al-N-codoped [ZnO:(Al, N)] and N-doped (ZnO:N) ZnO films were studied by normal and soft x-ray photoelectron spectroscopy. The valence-band maximum of ZnO:(Al, N) shifts up to Fermi energy level by about 300 meV compared with that of ZnO:N. Such a shift can be attributed to the existence of a kind of Al-N in ZnO:(Al, N), as supported by core level XPS spectra and comparison of modified Auger parameters. Al-N increased the relative quantity of Zn-N in ZnO:(Al, N), while N-N decreased that of Zn-N in ZnO:N. (c) 2006 American Institute of Physics.