Density Functional Studies on the Lone Pair Effect of the Trivalent Group (V) Elements:  I. Electronic Structure, Vibronic Coupling, and Chemical Criteria for the Occurrence of Lone Pair Distortions in AX3Molecules (A=N to Bi; X=H, and F to I)

2001 ◽  
Vol 105 (22) ◽  
pp. 5450-5467 ◽  
Author(s):  
M. Atanasov ◽  
D. Reinen
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Lone Pair ◽  
Vibronic Coupling ◽  
Group V ◽  
Functional Studies

Local density functional studies of electronic structure of Be135

1995 ◽  
Vol 103 (7) ◽  
pp. 2555-2560 ◽  
Author(s):  
Shaoping Tang ◽  
A. J. Freeman ◽  
R. B. Ross ◽  
C. W. Kern
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Local Density ◽  
Functional Studies ◽  
Local Density Functional

Spectroscopic and Density Functional Studies of the Red Copper Site in Nitrosocyanin:  Role of the Protein in Determining Active Site Geometric and Electronic Structure

2005 ◽  
Vol 127 (10) ◽  
pp. 3531-3544 ◽  
Author(s):  
Lipika Basumallick ◽  
Ritimukta Sarangi ◽  
Serena DeBeer George ◽  
Brad Elmore ◽  
Alan B. Hooper ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Active Site ◽  
Density Functional ◽  
Functional Studies ◽  
Copper Site

scholarly journals First-principles investigation of the ferroelectric, piezoelectric and nonlinear optical properties of LiNbO3-type ZnTiO3

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Jing Zhang ◽  
Bin Xu ◽  
Yu-Sheng Wang ◽  
Zhen Qin ◽  
San-Huang Ke
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
High Performance ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Lone Pair ◽  
Transition Metal Ions ◽  
Nonlinear Optical Properties ◽  
Phonon Modes

AbstractThe newly synthesized LN-type ZnTiO3 (J. Am. Chem. Soc. 2014, 136, 2748) contains cations with the electronic configurations nd10 (Zn2+: 3d10) along with second-order Jahn-Teller (SOJT) nd0 (Ti4+: 3d0) cations. This is different from traditional ferroelectrics with the electric configurations of d0 transition metal ions or/and lone pair electrons of ns2. Using a first-principles approach based on density functional theory, we investigate the electronic structure, zone-center phonon modes, piezoelectric and nonlinear optical properties of the LiNbO3-type ZnTiO3. The electronic structure indicates that this compound is a wide direct-band-gap insulator. The results reveal that this compound is a good ferroelectric material with a large spontaneous polarization of 90.43μC/cm2. The Raman scattering peaks of A1 and E modes are assigned to their zone-center optical modes. Additionally, the large piezoelectric and nonlinear optical susceptibilities reveal that LiNbO3-type ZnTiO3 is a high-performance lead-free piezoelectric and nonlinear optical crystal.

scholarly journals Density-functional studies of the electronic structure of the perovskite oxides: La1−xCaxMnO3

1996 ◽  
Vol 79 (8) ◽  
pp. 4555 ◽  
Author(s):  
S. Satpathy ◽  
Zoran S. Popović ◽  
Filip R. Vukajlović
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Perovskite Oxides ◽  
Functional Studies
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