Electronic structure

The following shows the electronic density of states and bandstructure. DFT is generally predicted to underestimate bandgap of materials. Accurate band-gaps are obtained with higher level methods (with high computational requirement) such as HSE, GW, which are under progress. Total DOS, Orbital DOS and Element dos buttons are provided for density of states options. Energy is rescaled to make Fermi-energy zero. In the bandstructure plot, spin up is is shown with blue lines while spin down are shown with red lines. Non-degenerate spin-up and spin-down states (if applicable) would imply a net orbital magnetic moment in the system.

Bandgap (eV): 8.5803I

Total DOS Orbital DOS Element DOS

Optical properties Semi-local

Incident photon energy dependence of optical is shown below. Only interband optical transitions are taken into account.Please note the underestimatation of band-gap problem with DFT will reflect in the spectra as well. For very accurate optical properties GW/BSE calculation would be needed, which is yet to be done because of their very high computational cost. Optical properties for layered materials needs to be rescaled with the actual thickness to simulation z-box ratio. Absorption coeffiecient is in cm-1 unit.

Optical properties METAGGA-MBJ

Single point DFT calculation was carried out with meta-gga MBJ functional. This should give reasonable bandgap, and optical properties assuming the calculation was properly converged. Incident photon energy dependence of optical is shown below. Only interband optical transitions are taken into account.

MBJ bandgap is : 12.49 eV

Elastic tensor and derived phonon properties

Elastic tensor calculated for the conventional cell of the system with finite-difference method. For layered materials, the elastic constants are rescaled with respect to vacuum padding (see the input files) and the units for elastic coefficients are in N/m. Phonons obtained from this calcuation are also shown.

WARNING: Please note this may not be the exact phonon modes of the system as we did not test the cell-size dependence of phonons yet. At least 1.2 nm x1.2 nm x1.2 nm or more is needed for obtaining reliable phonon spectrum. For systems having primitive-cell phonon representation tables, I denotes infrared activity and R denotes Raman active modes (where applicabale). The minimum thermal conductivity was calculated using elastic tensor information following Clarke and Cahill formalism.

Bulk Modulus B_V 25.456 GPa

Shear Modulus G_V 11.953 GPa

Point group

point_group_type: mmm

Visualize Phonons here

Phonon mode (cm-1)	Representation
-0.0971879421	B1u I
-0.0845373542	B2u I
-0.0655436135	B3u I
50.7548328097	Au
53.9127072804	B1g R
56.3188265315	Ag R
57.9766489607	B3u I
60.3930739593	B1u I
63.4153513277	B2g R
74.3317273669	Ag R
77.408504461	B2u I
77.4975011901	Au
80.0462222345	B3g R
87.2675329119	B2g R
89.1737996596	B1u I
89.8061479751	B3g R
98.4322942912	B1g R
100.965452697	Au
103.469760944	Ag R
107.059093624	B1g R
116.332644487	B2g R
118.054760953	B3u I
125.78348584	B1g R
127.473380522	B3g R
129.990935299	B2u I
130.536121982	Ag R
133.868363661	Au
136.901062635	B2g R
139.453215184	B1u I
143.016743264	B3u I
144.26746327	B2u I
152.835201869	B3g R
153.137813022	B2u I
167.523543332	Ag R
169.246676615	B1u I
170.195855123	B3g R
342.711963541	B3g R
343.675295518	Ag R
345.567836868	B2u I
346.039709512	B2g R
347.071781294	B1g R
349.048864373	B3u I
353.805170541	B1u I
354.802345888	Au
494.210433509	Au
496.151123514	B3u I
497.80999502	B2u I
502.115979888	Ag R
503.489034376	B1u I
504.485318199	B3g R
505.46067796	B2g R
505.672513093	B1g R
511.37534218	B1u I
512.34772858	Ag R
512.39210987	B2u I
515.193563984	B3g R
745.573792402	B1u I
747.285614698	B3g R
747.829592102	B2u I
748.63060986	Ag R
983.853312023	Au
984.903311949	B3u I
1005.23685009	B1g R
1008.92843153	B2g R
1011.87792432	B2u I
1012.86107676	Ag R
1019.1826725	B1u I
1042.17935146	Ag R
1049.51324984	B1u I
1060.52230423	B3g R
1081.25283816	B3g R
1125.84058697	B2u I